2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide

C30H41N3O — CID 167074702

IUPAC2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide
SMILESC=C/C(=N\C=C(\CNC1CCC1)CC1CC1)C(=O)N/C(=C/C=C\CC1=CC=CC=C(C)C1)CC
InChIInChI=1S/C30H41N3O/c1-4-27(14-9-8-13-24-12-7-6-11-23(3)19-24)33-30(34)29(5-2)32-22-26(20-25-17-18-25)21-31-28-15-10-16-28/h5-9,11-12,14,22,25,28,31H,2,4,10,13,15-21H2,1,3H3,(H,33,34)/b9-8-,26-22+,27-14+,32-29+
InChIKeyZZKHLKKLKWPLAY-RIEOZMCMSA-N
MW459.68 g/mol
LogP6.63
Rot. Bonds13

About 2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide

2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide (PubChem CID 167074702) has the molecular formula C30H41N3O and a molecular weight of 459.68 g/mol. Its IUPAC name is 2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide.

Molecular Properties

Compound Name2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide
PubChem CID167074702
Molecular FormulaC30H41N3O
Molecular Weight459.68 g/mol
Exact Mass459.32
IUPAC Name2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide
SMILESC=C/C(=N\C=C(\CNC1CCC1)CC1CC1)C(=O)N/C(=C/C=C\CC1=CC=CC=C(C)C1)CC
InChIInChI=1S/C30H41N3O/c1-4-27(14-9-8-13-24-12-7-6-11-23(3)19-24)33-30(34)29(5-2)32-22-26(20-25-17-18-25)21-31-28-15-10-16-28/h5-9,11-12,14,22,25,28,31H,2,4,10,13,15-21H2,1,3H3,(H,33,34)/b9-8-,26-22+,27-14+,32-29+
InChIKeyZZKHLKKLKWPLAY-RIEOZMCMSA-N
XLogP6.63
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide?
The IUPAC name of 2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide (CID 167074702) is 2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide.
What is the SMILES notation for 2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide?
The canonical SMILES for 2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide is C=C/C(=N\C=C(\CNC1CCC1)CC1CC1)C(=O)N/C(=C/C=C\CC1=CC=CC=C(C)C1)CC.
What is the InChIKey of 2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide?
The InChIKey is ZZKHLKKLKWPLAY-RIEOZMCMSA-N. The full InChI is InChI=1S/C30H41N3O/c1-4-27(14-9-8-13-24-12-7-6-11-23(3)19-24)33-30(34)29(5-2)32-22-26(20-25-17-18-25)21-31-28-15-10-16-28/h5-9,11-12,14,22,25,28,31H,2,4,10,13,15-21H2,1,3H3,(H,33,34)/b9-8-,26-22+,27-14+,32-29+.
What are the key properties of 2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide?
2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide has a molecular weight of 459.68 g/mol, XLogP of 6.63, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide is sourced from PubChem (CID 167074702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).