(3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide

C38H49N5O — CID 143342652

IUPAC(3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide
SMILESC=C/C=C/C1CCC(NC(=C)C/C(C)=C/C(=N\C(=C)C)C(=O)NCC2C=CC=C(CNC3=C(N)C(=C)C3=C)C=C2)C1/C=C\C
InChIInChI=1S/C38H49N5O/c1-9-11-16-32-19-20-34(33(32)13-10-2)43-27(6)21-26(5)22-35(42-25(3)4)38(44)41-24-31-15-12-14-30(17-18-31)23-40-37-29(8)28(7)36(37)39/h9-18,22,31-34,40,43H,1,3,6-8,19-21,23-24,39H2,2,4-5H3,(H,41,44)/b13-10-,16-11+,26-22+,42-35+
InChIKeyAFKWGFWOVQGQMW-MFKGWWMVSA-N
MW591.84 g/mol
LogP6.78
Rot. Bonds15

About (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide

(3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide (PubChem CID 143342652) has the molecular formula C38H49N5O and a molecular weight of 591.84 g/mol. Its IUPAC name is (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide.

Molecular Properties

Compound Name(3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide
PubChem CID143342652
Molecular FormulaC38H49N5O
Molecular Weight591.84 g/mol
Exact Mass591.39
IUPAC Name(3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide
SMILESC=C/C=C/C1CCC(NC(=C)C/C(C)=C/C(=N\C(=C)C)C(=O)NCC2C=CC=C(CNC3=C(N)C(=C)C3=C)C=C2)C1/C=C\C
InChIInChI=1S/C38H49N5O/c1-9-11-16-32-19-20-34(33(32)13-10-2)43-27(6)21-26(5)22-35(42-25(3)4)38(44)41-24-31-15-12-14-30(17-18-31)23-40-37-29(8)28(7)36(37)39/h9-18,22,31-34,40,43H,1,3,6-8,19-21,23-24,39H2,2,4-5H3,(H,41,44)/b13-10-,16-11+,26-22+,42-35+
InChIKeyAFKWGFWOVQGQMW-MFKGWWMVSA-N
XLogP6.78
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.84
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide with MolForge

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Launch Full Analysis

Related Compounds

(3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine
CID 143342651
N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene
CID 143347038
N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide
CID 143347039

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide?
The IUPAC name of (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide (CID 143342652) is (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide.
What is the SMILES notation for (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide?
The canonical SMILES for (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide is C=C/C=C/C1CCC(NC(=C)C/C(C)=C/C(=N\C(=C)C)C(=O)NCC2C=CC=C(CNC3=C(N)C(=C)C3=C)C=C2)C1/C=C\C.
What is the InChIKey of (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide?
The InChIKey is AFKWGFWOVQGQMW-MFKGWWMVSA-N. The full InChI is InChI=1S/C38H49N5O/c1-9-11-16-32-19-20-34(33(32)13-10-2)43-27(6)21-26(5)22-35(42-25(3)4)38(44)41-24-31-15-12-14-30(17-18-31)23-40-37-29(8)28(7)36(37)39/h9-18,22,31-34,40,43H,1,3,6-8,19-21,23-24,39H2,2,4-5H3,(H,41,44)/b13-10-,16-11+,26-22+,42-35+.
What are the key properties of (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide?
(3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide has a molecular weight of 591.84 g/mol, XLogP of 6.78, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide is sourced from PubChem (CID 143342652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).