N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

C28H36N4O2 — CID 46338616

IUPACN-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(c1ccc(NC(=O)N2CCCCc3ccccc32)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C28H36N4O2/c33-27(31-20-18-30(19-21-31)25-10-2-1-3-11-25)23-13-15-24(16-14-23)29-28(34)32-17-7-6-9-22-8-4-5-12-26(22)32/h4-5,8,12-16,25H,1-3,6-7,9-11,17-21H2,(H,29,34)
InChIKeyCWOSPFNAABHDNX-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.15
Rot. Bonds3

About N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (PubChem CID 46338616) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
PubChem CID46338616
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC NameN-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(c1ccc(NC(=O)N2CCCCc3ccccc32)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C28H36N4O2/c33-27(31-20-18-30(19-21-31)25-10-2-1-3-11-25)23-13-15-24(16-14-23)29-28(34)32-17-7-6-9-22-8-4-5-12-26(22)32/h4-5,8,12-16,25H,1-3,6-7,9-11,17-21H2,(H,29,34)
InChIKeyCWOSPFNAABHDNX-UHFFFAOYSA-N
XLogP5.15
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide with MolForge

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Related Compounds

N-(4-hydroxyphenyl)-3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxamide
CID 69223923
2-(cyclohexylamino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
CID 19608252
N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338642
N-cycloheptyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69221349
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338653
N-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]acetamide
CID 110741243
trans-(1S,2S)-2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 7366932
(4-cyclopentylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 55584193
N-cyclopropyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 113225655
methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
CID 113104639
N-(cyclohexylmethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69223772
4-cyclopentyl-N-[2-(2,3-dihydroindol-1-yl)phenyl]piperazine-1-carboxamide
CID 112825895

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The IUPAC name of N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (CID 46338616) is N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.
What is the SMILES notation for N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The canonical SMILES for N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is O=C(c1ccc(NC(=O)N2CCCCc3ccccc32)cc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The InChIKey is CWOSPFNAABHDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c33-27(31-20-18-30(19-21-31)25-10-2-1-3-11-25)23-13-15-24(16-14-23)29-28(34)32-17-7-6-9-22-8-4-5-12-26(22)32/h4-5,8,12-16,25H,1-3,6-7,9-11,17-21H2,(H,29,34).
What are the key properties of N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 46338616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).