1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea

C17H27N3O2 — CID 96569272

IUPAC1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea
SMILESCC(C)[C@@H](NC(=O)N[C@@H]1CCCC[C@@H]1CO)c1ccccn1
InChIInChI=1S/C17H27N3O2/c1-12(2)16(15-9-5-6-10-18-15)20-17(22)19-14-8-4-3-7-13(14)11-21/h5-6,9-10,12-14,16,21H,3-4,7-8,11H2,1-2H3,(H2,19,20,22)/t13-,14-,16-/m1/s1
InChIKeyFCMMWDRTLQIKDN-IIAWOOMASA-N
MW305.42 g/mol
LogP2.63
Rot. Bonds5

About 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea

1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea (PubChem CID 96569272) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea
PubChem CID96569272
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea
SMILESCC(C)[C@@H](NC(=O)N[C@@H]1CCCC[C@@H]1CO)c1ccccn1
InChIInChI=1S/C17H27N3O2/c1-12(2)16(15-9-5-6-10-18-15)20-17(22)19-14-8-4-3-7-13(14)11-21/h5-6,9-10,12-14,16,21H,3-4,7-8,11H2,1-2H3,(H2,19,20,22)/t13-,14-,16-/m1/s1
InChIKeyFCMMWDRTLQIKDN-IIAWOOMASA-N
XLogP2.63
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea with MolForge

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Related Compounds

(2R)-N-[(1S)-2-methyl-1-pyridin-2-ylpropyl]oxolane-2-carboxamide
CID 96504930
[2-(pyridin-2-ylamino)cyclohexyl]methanol
CID 106362177
1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 111630900
1-cyclohexyl-3-(dipyridin-2-ylmethyl)urea
CID 11225540
1-[2-(hydroxymethyl)cyclohexyl]-3-(1-methylsulfanylpropan-2-yl)urea
CID 71980784
1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111631153
N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 85447885
1-[(2-ethylphenyl)methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111631134
1-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
CID 98787638
1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
CID 98787637
N-[2-(hydroxymethyl)cyclohexyl]-2-methyl-2-phenylpropanamide
CID 106364533
1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75427125

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea?
The IUPAC name of 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea (CID 96569272) is 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea is CC(C)[C@@H](NC(=O)N[C@@H]1CCCC[C@@H]1CO)c1ccccn1.
What is the InChIKey of 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea?
The InChIKey is FCMMWDRTLQIKDN-IIAWOOMASA-N. The full InChI is InChI=1S/C17H27N3O2/c1-12(2)16(15-9-5-6-10-18-15)20-17(22)19-14-8-4-3-7-13(14)11-21/h5-6,9-10,12-14,16,21H,3-4,7-8,11H2,1-2H3,(H2,19,20,22)/t13-,14-,16-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea?
1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea has a molecular weight of 305.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(1R)-2-methyl-1-pyridin-2-ylpropyl]urea is sourced from PubChem (CID 96569272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).