N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide

C26H39ClN2O — CID 162658985

IUPACN-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide
SMILESC[C@H]1CN(CCC2CCC(NC(=O)C3CCCCC3)CC2)CCc2ccc(Cl)cc21
InChIInChI=1S/C26H39ClN2O/c1-19-18-29(16-14-21-9-10-23(27)17-25(19)21)15-13-20-7-11-24(12-8-20)28-26(30)22-5-3-2-4-6-22/h9-10,17,19-20,22,24H,2-8,11-16,18H2,1H3,(H,28,30)/t19-,20?,24?/m0/s1
InChIKeyAMBHQWIFPINWOO-HDJSMCDHSA-N
MW431.06 g/mol
LogP5.95
Rot. Bonds5

About N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide

N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide (PubChem CID 162658985) has the molecular formula C26H39ClN2O and a molecular weight of 431.06 g/mol. Its IUPAC name is N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide
PubChem CID162658985
Molecular FormulaC26H39ClN2O
Molecular Weight431.06 g/mol
Exact Mass430.28
IUPAC NameN-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide
SMILESC[C@H]1CN(CCC2CCC(NC(=O)C3CCCCC3)CC2)CCc2ccc(Cl)cc21
InChIInChI=1S/C26H39ClN2O/c1-19-18-29(16-14-21-9-10-23(27)17-25(19)21)15-13-20-7-11-24(12-8-20)28-26(30)22-5-3-2-4-6-22/h9-10,17,19-20,22,24H,2-8,11-16,18H2,1H3,(H,28,30)/t19-,20?,24?/m0/s1
InChIKeyAMBHQWIFPINWOO-HDJSMCDHSA-N
XLogP5.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.06
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide (CID 162658985) is N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide is C[C@H]1CN(CCC2CCC(NC(=O)C3CCCCC3)CC2)CCc2ccc(Cl)cc21.
What is the InChIKey of N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide?
The InChIKey is AMBHQWIFPINWOO-HDJSMCDHSA-N. The full InChI is InChI=1S/C26H39ClN2O/c1-19-18-29(16-14-21-9-10-23(27)17-25(19)21)15-13-20-7-11-24(12-8-20)28-26(30)22-5-3-2-4-6-22/h9-10,17,19-20,22,24H,2-8,11-16,18H2,1H3,(H,28,30)/t19-,20?,24?/m0/s1.
What are the key properties of N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide?
N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide has a molecular weight of 431.06 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]cyclohexanecarboxamide is sourced from PubChem (CID 162658985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).