N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine

C18H27N3 — CID 142952321

IUPACN-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine
SMILESC=C(C)C1=CC=CC(N(/N=C(\C)C(C)N)C(=C)CC)=CC1
InChIInChI=1S/C18H27N3/c1-7-14(4)21(20-16(6)15(5)19)18-10-8-9-17(11-12-18)13(2)3/h8-10,12,15H,2,4,7,11,19H2,1,3,5-6H3/b20-16+
InChIKeyWRTWROWETHFPCT-CAPFRKAQSA-N
MW285.44 g/mol
LogP4.28
Rot. Bonds6

About N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine

N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine (PubChem CID 142952321) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound NameN-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine
PubChem CID142952321
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC NameN-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine
SMILESC=C(C)C1=CC=CC(N(/N=C(\C)C(C)N)C(=C)CC)=CC1
InChIInChI=1S/C18H27N3/c1-7-14(4)21(20-16(6)15(5)19)18-10-8-9-17(11-12-18)13(2)3/h8-10,12,15H,2,4,7,11,19H2,1,3,5-6H3/b20-16+
InChIKeyWRTWROWETHFPCT-CAPFRKAQSA-N
XLogP4.28
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine
CID 174245341
N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine
CID 142952320
(1Z)-1-[(5E)-3-methyl-5-[(E)-pent-2-enylidene]-1-propan-2-ylpyrazol-4-ylidene]ethanamine
CID 156452705
(1Z)-1-[(5E)-3-methyl-1-propan-2-yl-5-prop-2-enylidenepyrazol-4-ylidene]ethanamine
CID 167024236

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine (CID 142952321) is N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine is C=C(C)C1=CC=CC(N(/N=C(\C)C(C)N)C(=C)CC)=CC1.
What is the InChIKey of N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is WRTWROWETHFPCT-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H27N3/c1-7-14(4)21(20-16(6)15(5)19)18-10-8-9-17(11-12-18)13(2)3/h8-10,12,15H,2,4,7,11,19H2,1,3,5-6H3/b20-16+.
What are the key properties of N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine?
N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 285.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 142952321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).