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

C28H36ClN3O5 — CID 66706882

IUPACbutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C24H30ClN3O.C4H6O4/c25-22-11-10-18-12-14-26-15-13-21(18)23(22)27-16-17-6-8-19(9-7-17)24(29)28-20-4-2-1-3-5-20;5-3(6)1-2-4(7)8/h6-11,20,26-27H,1-5,12-16H2,(H,28,29);1-2H2,(H,5,6)(H,7,8)
InChIKeyNTWNEKBLXYGSJS-UHFFFAOYSA-N
MW530.07 g/mol
LogP4.64
Rot. Bonds8

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

butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide (PubChem CID 66706882) has the molecular formula C28H36ClN3O5 and a molecular weight of 530.07 g/mol. Its IUPAC name is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide.

Molecular Properties

Compound Namebutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide
PubChem CID66706882
Molecular FormulaC28H36ClN3O5
Molecular Weight530.07 g/mol
Exact Mass529.23
IUPAC Namebutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C24H30ClN3O.C4H6O4/c25-22-11-10-18-12-14-26-15-13-21(18)23(22)27-16-17-6-8-19(9-7-17)24(29)28-20-4-2-1-3-5-20;5-3(6)1-2-4(7)8/h6-11,20,26-27H,1-5,12-16H2,(H,28,29);1-2H2,(H,5,6)(H,7,8)
InChIKeyNTWNEKBLXYGSJS-UHFFFAOYSA-N
XLogP4.64
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.07
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclopentylbenzamide
CID 66706487
butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide
CID 66706733
butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375805
butanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone
CID 159894553
4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-cyclohexylbenzamide
CID 140534851
N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
CID 66707395
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 66706650
butanedioic acid;7-chloro-N-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 89147580
butanedioic acid;7-chloro-N-[[4-[2-(2-cyclohexylethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 160608228
7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 159192303
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 66706636
butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide
CID 66706711

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide?
The IUPAC name of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide (CID 66706882) is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide.
What is the SMILES notation for butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide?
The canonical SMILES for butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide is O=C(NC1CCCCC1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide?
The InChIKey is NTWNEKBLXYGSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O.C4H6O4/c25-22-11-10-18-12-14-26-15-13-21(18)23(22)27-16-17-6-8-19(9-7-17)24(29)28-20-4-2-1-3-5-20;5-3(6)1-2-4(7)8/h6-11,20,26-27H,1-5,12-16H2,(H,28,29);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide?
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide has a molecular weight of 530.07 g/mol, XLogP of 4.64, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide is sourced from PubChem (CID 66706882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).