4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide

C25H40N4O3 — CID 52785512

IUPAC4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide
SMILESCOc1ccc(CN2CCC(CNC(=O)CCCNC(=O)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C25H40N4O3/c1-32-23-11-9-21(10-12-23)19-29-16-13-20(14-17-29)18-27-24(30)8-5-15-26-25(31)28-22-6-3-2-4-7-22/h9-12,20,22H,2-8,13-19H2,1H3,(H,27,30)(H2,26,28,31)
InChIKeyYBRMOGATBWUQQA-UHFFFAOYSA-N
MW444.62 g/mol
LogP3.44
Rot. Bonds10

About 4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide

4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide (PubChem CID 52785512) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide.

Molecular Properties

Compound Name4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide
PubChem CID52785512
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Name4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide
SMILESCOc1ccc(CN2CCC(CNC(=O)CCCNC(=O)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C25H40N4O3/c1-32-23-11-9-21(10-12-23)19-29-16-13-20(14-17-29)18-27-24(30)8-5-15-26-25(31)28-22-6-3-2-4-7-22/h9-12,20,22H,2-8,13-19H2,1H3,(H,27,30)(H2,26,28,31)
InChIKeyYBRMOGATBWUQQA-UHFFFAOYSA-N
XLogP3.44
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 86895951
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
CID 55652195
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxan-4-ylmethyl)urea
CID 138041433
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
3-(3-fluorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]propanamide
CID 60599829
1-cyclohexyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084505
1-[3-(4-methoxyphenyl)propyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 94441247
N-[3-(cyclohexylamino)-3-oxopropyl]-4-(4-methoxyphenoxy)butanamide
CID 55951561
1-(1-benzylpiperidin-4-yl)-3-(cyclopentylmethyl)urea
CID 38887235
4-(cyclohexylcarbamoylamino)-N-[[4-(difluoromethoxy)phenyl]methyl]butanamide
CID 18146757
3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 16620946

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide?
The IUPAC name of 4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide (CID 52785512) is 4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide.
What is the SMILES notation for 4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide?
The canonical SMILES for 4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide is COc1ccc(CN2CCC(CNC(=O)CCCNC(=O)NC3CCCCC3)CC2)cc1.
What is the InChIKey of 4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide?
The InChIKey is YBRMOGATBWUQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-32-23-11-9-21(10-12-23)19-29-16-13-20(14-17-29)18-27-24(30)8-5-15-26-25(31)28-22-6-3-2-4-7-22/h9-12,20,22H,2-8,13-19H2,1H3,(H,27,30)(H2,26,28,31).
What are the key properties of 4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide?
4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide has a molecular weight of 444.62 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide is sourced from PubChem (CID 52785512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).