butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C27H29ClN2O4 — CID 70375805

IUPACbutanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(-c3ccccc3)cc1)CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C23H23ClN2.C4H6O4/c24-22-11-10-20-12-14-25-15-13-21(20)23(22)26-16-17-6-8-19(9-7-17)18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-11,25-26H,12-16H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyAUICJMWMXNCCQC-UHFFFAOYSA-N
MW480.99 g/mol
LogP5.24
Rot. Bonds7

About butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 70375805) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID70375805
Molecular FormulaC27H29ClN2O4
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC Namebutanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(-c3ccccc3)cc1)CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C23H23ClN2.C4H6O4/c24-22-11-10-20-12-14-25-15-13-21(20)23(22)26-16-17-6-8-19(9-7-17)18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-11,25-26H,12-16H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyAUICJMWMXNCCQC-UHFFFAOYSA-N
XLogP5.24
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 70375805) is butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Clc1ccc2c(c1NCc1ccc(-c3ccccc3)cc1)CCNCC2.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is AUICJMWMXNCCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2.C4H6O4/c24-22-11-10-20-12-14-25-15-13-21(20)23(22)26-16-17-6-8-19(9-7-17)18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-11,25-26H,12-16H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 480.99 g/mol, XLogP of 5.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 70375805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).