(1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine

C22H27N5 — CID 166877816

IUPAC(1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
SMILES[H]/N=C/C(=C\N)c1ccc2c(c1)C(Nc1ccc(C)cc1)CCN/C2=C(/C)N
InChIInChI=1S/C22H27N5/c1-14-3-6-18(7-4-14)27-21-9-10-26-22(15(2)25)19-8-5-16(11-20(19)21)17(12-23)13-24/h3-8,11-13,21,23,26-27H,9-10,24-25H2,1-2H3/b17-13+,22-15-,23-12+
InChIKeyKDXMSFHCVZTGRM-BKAYZXMESA-N
MW361.49 g/mol
LogP3.74
Rot. Bonds4

About (1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine

(1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine (PubChem CID 166877816) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is (1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine.

Molecular Properties

Compound Name(1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
PubChem CID166877816
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name(1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
SMILES[H]/N=C/C(=C\N)c1ccc2c(c1)C(Nc1ccc(C)cc1)CCN/C2=C(/C)N
InChIInChI=1S/C22H27N5/c1-14-3-6-18(7-4-14)27-21-9-10-26-22(15(2)25)19-8-5-16(11-20(19)21)17(12-23)13-24/h3-8,11-13,21,23,26-27H,9-10,24-25H2,1-2H3/b17-13+,22-15-,23-12+
InChIKeyKDXMSFHCVZTGRM-BKAYZXMESA-N
XLogP3.74
TPSA99.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
The IUPAC name of (1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine (CID 166877816) is (1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine.
What is the SMILES notation for (1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
The canonical SMILES for (1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine is [H]/N=C/C(=C\N)c1ccc2c(c1)C(Nc1ccc(C)cc1)CCN/C2=C(/C)N.
What is the InChIKey of (1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
The InChIKey is KDXMSFHCVZTGRM-BKAYZXMESA-N. The full InChI is InChI=1S/C22H27N5/c1-14-3-6-18(7-4-14)27-21-9-10-26-22(15(2)25)19-8-5-16(11-20(19)21)17(12-23)13-24/h3-8,11-13,21,23,26-27H,9-10,24-25H2,1-2H3/b17-13+,22-15-,23-12+.
What are the key properties of (1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
(1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine has a molecular weight of 361.49 g/mol, XLogP of 3.74, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-aminoethylidene)-7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(4-methylphenyl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine is sourced from PubChem (CID 166877816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).