N-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

C30H32ClN3O2 — CID 19607923

IUPACN-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NC3CCCC3)c3ccccc32)c(Cl)c1
InChIInChI=1S/C30H32ClN3O2/c1-20-9-2-5-12-23(20)29(35)33-22-16-17-24(26(31)19-22)30(36)34-18-8-14-27(32-21-10-3-4-11-21)25-13-6-7-15-28(25)34/h2,5-7,9,12-13,15-17,19,21,27,32H,3-4,8,10-11,14,18H2,1H3,(H,33,35)
InChIKeyLIHATYJBXRFCND-UHFFFAOYSA-N
MW502.06 g/mol
LogP6.91
Rot. Bonds5

About N-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

N-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 19607923) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is N-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
PubChem CID19607923
Molecular FormulaC30H32ClN3O2
Molecular Weight502.06 g/mol
Exact Mass501.22
IUPAC NameN-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NC3CCCC3)c3ccccc32)c(Cl)c1
InChIInChI=1S/C30H32ClN3O2/c1-20-9-2-5-12-23(20)29(35)33-22-16-17-24(26(31)19-22)30(36)34-18-8-14-27(32-21-10-3-4-11-21)25-13-6-7-15-28(25)34/h2,5-7,9,12-13,15-17,19,21,27,32H,3-4,8,10-11,14,18H2,1H3,(H,33,35)
InChIKeyLIHATYJBXRFCND-UHFFFAOYSA-N
XLogP6.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (CID 19607923) is N-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NC3CCCC3)c3ccccc32)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The InChIKey is LIHATYJBXRFCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-20-9-2-5-12-23(20)29(35)33-22-16-17-24(26(31)19-22)30(36)34-18-8-14-27(32-21-10-3-4-11-21)25-13-6-7-15-28(25)34/h2,5-7,9,12-13,15-17,19,21,27,32H,3-4,8,10-11,14,18H2,1H3,(H,33,35).
What are the key properties of N-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
N-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 502.06 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 19607923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).