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

C31H41ClN2O5 — CID 159894553

IUPACbutanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone
SMILESCc1cc(CNc2c(Cl)ccc3c2CCNCC3)ccc1C(=O)CC1CCCCCC1.O=C(O)CCC(=O)O
InChIInChI=1S/C27H35ClN2O.C4H6O4/c1-19-16-21(8-10-23(19)26(31)17-20-6-4-2-3-5-7-20)18-30-27-24-13-15-29-14-12-22(24)9-11-25(27)28;5-3(6)1-2-4(7)8/h8-11,16,20,29-30H,2-7,12-15,17-18H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyNVEGLSUCDZDGPD-UHFFFAOYSA-N
MW557.13 g/mol
LogP6.43
Rot. Bonds9

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

butanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone (PubChem CID 159894553) has the molecular formula C31H41ClN2O5 and a molecular weight of 557.13 g/mol. Its IUPAC name is butanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone.

Molecular Properties

Compound Namebutanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone
PubChem CID159894553
Molecular FormulaC31H41ClN2O5
Molecular Weight557.13 g/mol
Exact Mass556.27
IUPAC Namebutanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone
SMILESCc1cc(CNc2c(Cl)ccc3c2CCNCC3)ccc1C(=O)CC1CCCCCC1.O=C(O)CCC(=O)O
InChIInChI=1S/C27H35ClN2O.C4H6O4/c1-19-16-21(8-10-23(19)26(31)17-20-6-4-2-3-5-7-20)18-30-27-24-13-15-29-14-12-22(24)9-11-25(27)28;5-3(6)1-2-4(7)8/h8-11,16,20,29-30H,2-7,12-15,17-18H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyNVEGLSUCDZDGPD-UHFFFAOYSA-N
XLogP6.43
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.13
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze butanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone with MolForge

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Launch Full Analysis

Related Compounds

butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide
CID 66706882
2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide
CID 143097706
butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375805
butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine
CID 87410055
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
butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide
CID 66707429
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-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 89147580
N-[[3-chloro-4-(cyclohexylmethylsulfanyl)phenyl]methyl]-7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;ethane
CID 143097541
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-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66707108

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone?
The IUPAC name of butanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone (CID 159894553) is butanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone.
What is the SMILES notation for butanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone?
The canonical SMILES for butanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone is Cc1cc(CNc2c(Cl)ccc3c2CCNCC3)ccc1C(=O)CC1CCCCCC1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone?
The InChIKey is NVEGLSUCDZDGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O.C4H6O4/c1-19-16-21(8-10-23(19)26(31)17-20-6-4-2-3-5-7-20)18-30-27-24-13-15-29-14-12-22(24)9-11-25(27)28;5-3(6)1-2-4(7)8/h8-11,16,20,29-30H,2-7,12-15,17-18H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone?
butanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone has a molecular weight of 557.13 g/mol, XLogP of 6.43, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-methylphenyl]-2-cycloheptylethanone is sourced from PubChem (CID 159894553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).