3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide

C21H28N4O — CID 91794453

IUPAC3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide
SMILESNC(=O)CCN(Cc1ccccc1)Cc1cnc(C2CCCCC2)nc1
InChIInChI=1S/C21H28N4O/c22-20(26)11-12-25(15-17-7-3-1-4-8-17)16-18-13-23-21(24-14-18)19-9-5-2-6-10-19/h1,3-4,7-8,13-14,19H,2,5-6,9-12,15-16H2,(H2,22,26)
InChIKeyWBTCPHVMECTLTI-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.40
Rot. Bonds8

About 3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide

3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide (PubChem CID 91794453) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide.

Molecular Properties

Compound Name3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide
PubChem CID91794453
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide
SMILESNC(=O)CCN(Cc1ccccc1)Cc1cnc(C2CCCCC2)nc1
InChIInChI=1S/C21H28N4O/c22-20(26)11-12-25(15-17-7-3-1-4-8-17)16-18-13-23-21(24-14-18)19-9-5-2-6-10-19/h1,3-4,7-8,13-14,19H,2,5-6,9-12,15-16H2,(H2,22,26)
InChIKeyWBTCPHVMECTLTI-UHFFFAOYSA-N
XLogP3.40
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[benzyl-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]propanamide
CID 18124761
3-[benzyl-[[(3S)-oxan-3-yl]methyl]amino]propanamide
CID 124755311
3-[benzyl-[2-(carbamoylamino)-2-oxoethyl]amino]propanamide
CID 34910056
azane;3-(dibenzylamino)propanoic acid
CID 162310692
4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid
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(2R)-N-(3-amino-3-oxopropyl)-N-benzylpiperidine-2-carboxamide
CID 104913263
1-cyclohexyl-2-(dibenzylamino)ethanone
CID 130167125
N,N-dibenzylcyclohexanecarboxamide
CID 1371794
N-(2-aminoethyl)-N-benzylcycloheptanecarboxamide
CID 62585571
N-(3-amino-3-oxopropyl)-N-benzyl-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide
CID 60619843
3-[benzyl-[2-[(2R)-2-phenylpyrrolidin-1-yl]acetyl]amino]propanamide
CID 41456553
N-benzylcyclopentanecarbohydrazide
CID 141018237

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide?
The IUPAC name of 3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide (CID 91794453) is 3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide.
What is the SMILES notation for 3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide?
The canonical SMILES for 3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide is NC(=O)CCN(Cc1ccccc1)Cc1cnc(C2CCCCC2)nc1.
What is the InChIKey of 3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide?
The InChIKey is WBTCPHVMECTLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c22-20(26)11-12-25(15-17-7-3-1-4-8-17)16-18-13-23-21(24-14-18)19-9-5-2-6-10-19/h1,3-4,7-8,13-14,19H,2,5-6,9-12,15-16H2,(H2,22,26).
What are the key properties of 3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide?
3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide has a molecular weight of 352.48 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(2-cyclohexylpyrimidin-5-yl)methyl]amino]propanamide is sourced from PubChem (CID 91794453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).