N-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide

C29H39ClN6O3 — CID 11584854

IUPACN-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide
SMILESCc1cnc(C(=O)N2CCN(C(=O)CCC(=O)NC3CCC(Cc4ccc(Cl)cc4)(N(C)C)CC3)CC2)cn1
InChIInChI=1S/C29H39ClN6O3/c1-21-19-32-25(20-31-21)28(39)36-16-14-35(15-17-36)27(38)9-8-26(37)33-24-10-12-29(13-11-24,34(2)3)18-22-4-6-23(30)7-5-22/h4-7,19-20,24H,8-18H2,1-3H3,(H,33,37)
InChIKeyRIBVFMJPHLXANH-UHFFFAOYSA-N
MW555.12 g/mol
LogP3.10
Rot. Bonds8

About N-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide

N-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide (PubChem CID 11584854) has the molecular formula C29H39ClN6O3 and a molecular weight of 555.12 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide
PubChem CID11584854
Molecular FormulaC29H39ClN6O3
Molecular Weight555.12 g/mol
Exact Mass554.28
IUPAC NameN-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide
SMILESCc1cnc(C(=O)N2CCN(C(=O)CCC(=O)NC3CCC(Cc4ccc(Cl)cc4)(N(C)C)CC3)CC2)cn1
InChIInChI=1S/C29H39ClN6O3/c1-21-19-32-25(20-31-21)28(39)36-16-14-35(15-17-36)27(38)9-8-26(37)33-24-10-12-29(13-11-24,34(2)3)18-22-4-6-23(30)7-5-22/h4-7,19-20,24H,8-18H2,1-3H3,(H,33,37)
InChIKeyRIBVFMJPHLXANH-UHFFFAOYSA-N
XLogP3.10
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.12
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide
CID 66621500
2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 68903855
N-[2-(4-chlorophenyl)ethyl]-N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]butanediamide
CID 66621254
4-(4-benzylpiperidin-1-yl)-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide
CID 11555185
4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide;N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutanamide
CID 87787813
N'-(2-chlorophenyl)-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]butanediamide
CID 68902207
N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide
CID 11503701
N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide
CID 87617114
3-(4-chlorophenyl)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108536947
N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide
CID 66621119
3-(4-chlorophenyl)-N-[1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidin-4-yl]propanamide
CID 108556580
N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide
CID 66621288

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide (CID 11584854) is N-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide is Cc1cnc(C(=O)N2CCN(C(=O)CCC(=O)NC3CCC(Cc4ccc(Cl)cc4)(N(C)C)CC3)CC2)cn1.
What is the InChIKey of N-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide?
The InChIKey is RIBVFMJPHLXANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN6O3/c1-21-19-32-25(20-31-21)28(39)36-16-14-35(15-17-36)27(38)9-8-26(37)33-24-10-12-29(13-11-24,34(2)3)18-22-4-6-23(30)7-5-22/h4-7,19-20,24H,8-18H2,1-3H3,(H,33,37).
What are the key properties of N-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide?
N-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide has a molecular weight of 555.12 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 11584854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).