4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide

C22H34N4O2 — CID 55652195

IUPAC4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
SMILESO=C(CCCNC(=O)NC1CCCCC1)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H34N4O2/c27-21(12-7-14-23-22(28)25-19-8-3-1-4-9-19)24-16-18-13-15-26(17-18)20-10-5-2-6-11-20/h2,5-6,10-11,18-19H,1,3-4,7-9,12-17H2,(H,24,27)(H2,23,25,28)
InChIKeyRNHNJSRBZKRGIP-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.04
Rot. Bonds8

About 4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide

4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide (PubChem CID 55652195) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
PubChem CID55652195
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
SMILESO=C(CCCNC(=O)NC1CCCCC1)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H34N4O2/c27-21(12-7-14-23-22(28)25-19-8-3-1-4-9-19)24-16-18-13-15-26(17-18)20-10-5-2-6-11-20/h2,5-6,10-11,18-19H,1,3-4,7-9,12-17H2,(H,24,27)(H2,23,25,28)
InChIKeyRNHNJSRBZKRGIP-UHFFFAOYSA-N
XLogP3.04
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 51127812
1-cyclobutyl-3-[(1-phenylpiperidin-4-yl)methyl]urea
CID 141180797
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
4-(cyclohexylcarbamoylamino)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]butanamide
CID 56557543
4-(1,3-dioxoisoindol-2-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
CID 110640326
N-[3-oxo-3-[(1-phenylpyrrolidin-3-yl)methylamino]propyl]pyridine-4-carboxamide
CID 47055371
4-(cyclohexylcarbamoylamino)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]butanamide
CID 52785512
1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]urea
CID 124742813
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate
CID 16614928
3-(2-aminophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 120612518
4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122012468

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide?
The IUPAC name of 4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide (CID 55652195) is 4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide.
What is the SMILES notation for 4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide?
The canonical SMILES for 4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide is O=C(CCCNC(=O)NC1CCCCC1)NCC1CCN(c2ccccc2)C1.
What is the InChIKey of 4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide?
The InChIKey is RNHNJSRBZKRGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c27-21(12-7-14-23-22(28)25-19-8-3-1-4-9-19)24-16-18-13-15-26(17-18)20-10-5-2-6-11-20/h2,5-6,10-11,18-19H,1,3-4,7-9,12-17H2,(H,24,27)(H2,23,25,28).
What are the key properties of 4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide?
4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide has a molecular weight of 386.54 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide is sourced from PubChem (CID 55652195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).