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

C23H35ClN2O — CID 162660216

IUPACN-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]butanamide
SMILESCCCC(=O)NC1CCC(CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1
InChIInChI=1S/C23H35ClN2O/c1-3-4-23(27)25-21-9-5-18(6-10-21)11-13-26-14-12-19-7-8-20(24)15-22(19)17(2)16-26/h7-8,15,17-18,21H,3-6,9-14,16H2,1-2H3,(H,25,27)/t17-,18?,21?/m0/s1
InChIKeyWZEVFJPWWRPRRO-XPQZIERPSA-N
MW391.00 g/mol
LogP5.17
Rot. Bonds6

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

N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]butanamide (PubChem CID 162660216) has the molecular formula C23H35ClN2O and a molecular weight of 391.00 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]butanamide.

Molecular Properties

Compound NameN-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]butanamide
PubChem CID162660216
Molecular FormulaC23H35ClN2O
Molecular Weight391.00 g/mol
Exact Mass390.24
IUPAC NameN-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]butanamide
SMILESCCCC(=O)NC1CCC(CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1
InChIInChI=1S/C23H35ClN2O/c1-3-4-23(27)25-21-9-5-18(6-10-21)11-13-26-14-12-19-7-8-20(24)15-22(19)17(2)16-26/h7-8,15,17-18,21H,3-6,9-14,16H2,1-2H3,(H,25,27)/t17-,18?,21?/m0/s1
InChIKeyWZEVFJPWWRPRRO-XPQZIERPSA-N
XLogP5.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.00
LogP ≤ 55.17
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]butanamide?
The IUPAC name of N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]butanamide (CID 162660216) is N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]butanamide.
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]butanamide?
The canonical SMILES for N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]butanamide is CCCC(=O)NC1CCC(CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1.
What is the InChIKey of N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]butanamide?
The InChIKey is WZEVFJPWWRPRRO-XPQZIERPSA-N. The full InChI is InChI=1S/C23H35ClN2O/c1-3-4-23(27)25-21-9-5-18(6-10-21)11-13-26-14-12-19-7-8-20(24)15-22(19)17(2)16-26/h7-8,15,17-18,21H,3-6,9-14,16H2,1-2H3,(H,25,27)/t17-,18?,21?/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]butanamide?
N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]butanamide has a molecular weight of 391.00 g/mol, XLogP of 5.17, 6 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]butanamide is sourced from PubChem (CID 162660216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).