(1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine

C23H29N4P — CID 166877681

IUPAC(1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
SMILESC/C(N)=C1/NCCC(Nc2cccc(P)c2)c2cc(C3=CCNCC3)ccc21
InChIInChI=1S/C23H29N4P/c1-15(24)23-20-6-5-17(16-7-10-25-11-8-16)13-21(20)22(9-12-26-23)27-18-3-2-4-19(28)14-18/h2-7,13-14,22,25-27H,8-12,24,28H2,1H3/b23-15-
InChIKeyILAURYDPXNSLER-HAHDFKILSA-N
MW392.49 g/mol
LogP3.36
Rot. Bonds3

About (1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine

(1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine (PubChem CID 166877681) has the molecular formula C23H29N4P and a molecular weight of 392.49 g/mol. Its IUPAC name is (1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine.

Molecular Properties

Compound Name(1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
PubChem CID166877681
Molecular FormulaC23H29N4P
Molecular Weight392.49 g/mol
Exact Mass392.21
IUPAC Name(1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
SMILESC/C(N)=C1/NCCC(Nc2cccc(P)c2)c2cc(C3=CCNCC3)ccc21
InChIInChI=1S/C23H29N4P/c1-15(24)23-20-6-5-17(16-7-10-25-11-8-16)13-21(20)22(9-12-26-23)27-18-3-2-4-19(28)14-18/h2-7,13-14,22,25-27H,8-12,24,28H2,1H3/b23-15-
InChIKeyILAURYDPXNSLER-HAHDFKILSA-N
XLogP3.36
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
The IUPAC name of (1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine (CID 166877681) is (1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine.
What is the SMILES notation for (1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
The canonical SMILES for (1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine is C/C(N)=C1/NCCC(Nc2cccc(P)c2)c2cc(C3=CCNCC3)ccc21.
What is the InChIKey of (1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
The InChIKey is ILAURYDPXNSLER-HAHDFKILSA-N. The full InChI is InChI=1S/C23H29N4P/c1-15(24)23-20-6-5-17(16-7-10-25-11-8-16)13-21(20)22(9-12-26-23)27-18-3-2-4-19(28)14-18/h2-7,13-14,22,25-27H,8-12,24,28H2,1H3/b23-15-.
What are the key properties of (1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
(1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine has a molecular weight of 392.49 g/mol, XLogP of 3.36, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine is sourced from PubChem (CID 166877681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).