butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C23H27ClN2O4 — CID 66706532

IUPACbutanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NC1Cc3ccccc3C1)CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C19H21ClN2.C4H6O4/c20-18-6-5-13-7-9-21-10-8-17(13)19(18)22-16-11-14-3-1-2-4-15(14)12-16;5-3(6)1-2-4(7)8/h1-6,16,21-22H,7-12H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyDXTVKARAMBMVIP-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.54
Rot. Bonds5

About butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 66706532) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID66706532
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Namebutanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NC1Cc3ccccc3C1)CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C19H21ClN2.C4H6O4/c20-18-6-5-13-7-9-21-10-8-17(13)19(18)22-16-11-14-3-1-2-4-15(14)12-16;5-3(6)1-2-4(7)8/h1-6,16,21-22H,7-12H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyDXTVKARAMBMVIP-UHFFFAOYSA-N
XLogP3.54
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375805
butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 67382258
butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66706479
N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
CID 66707395
butanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375776
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide
CID 66706882
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 66706624
N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide
CID 66706761
butanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66707109
butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile
CID 70375703
butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 67463495
N-(2,6-dichlorophenyl)-2,3-dihydro-1H-inden-2-amine
CID 65467595

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 66706532) is butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Clc1ccc2c(c1NC1Cc3ccccc3C1)CCNCC2.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is DXTVKARAMBMVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2.C4H6O4/c20-18-6-5-13-7-9-21-10-8-17(13)19(18)22-16-11-14-3-1-2-4-15(14)12-16;5-3(6)1-2-4(7)8/h1-6,16,21-22H,7-12H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 430.93 g/mol, XLogP of 3.54, 5 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-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 66706532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).