1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea

C18H29N3O3 — CID 97283901

IUPAC1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea
SMILESCOc1cccc(C)c1NC(=O)NCCCN1CCCC[C@H]1CO
InChIInChI=1S/C18H29N3O3/c1-14-7-5-9-16(24-2)17(14)20-18(23)19-10-6-12-21-11-4-3-8-15(21)13-22/h5,7,9,15,22H,3-4,6,8,10-13H2,1-2H3,(H2,19,20,23)/t15-/m0/s1
InChIKeyBTWGQAMAOJDKEA-HNNXBMFYSA-N
MW335.45 g/mol
LogP2.36
Rot. Bonds7

About 1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea

1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea (PubChem CID 97283901) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea
PubChem CID97283901
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea
SMILESCOc1cccc(C)c1NC(=O)NCCCN1CCCC[C@H]1CO
InChIInChI=1S/C18H29N3O3/c1-14-7-5-9-16(24-2)17(14)20-18(23)19-10-6-12-21-11-4-3-8-15(21)13-22/h5,7,9,15,22H,3-4,6,8,10-13H2,1-2H3,(H2,19,20,23)/t15-/m0/s1
InChIKeyBTWGQAMAOJDKEA-HNNXBMFYSA-N
XLogP2.36
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.36
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-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea
CID 97455332
N-(2,6-dimethylphenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684578
1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233
1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea
CID 95318276
N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide
CID 50968737
1-[2-(2-methylphenoxy)ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 60547514
3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 161390762
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 100744322
1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706023
1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111446794
1-(3-chlorophenyl)-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706022
1-(3-chloro-2-fluorophenyl)-3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 118774897

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea?
The IUPAC name of 1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea (CID 97283901) is 1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea.
What is the SMILES notation for 1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea?
The canonical SMILES for 1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea is COc1cccc(C)c1NC(=O)NCCCN1CCCC[C@H]1CO.
What is the InChIKey of 1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea?
The InChIKey is BTWGQAMAOJDKEA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-14-7-5-9-16(24-2)17(14)20-18(23)19-10-6-12-21-11-4-3-8-15(21)13-22/h5,7,9,15,22H,3-4,6,8,10-13H2,1-2H3,(H2,19,20,23)/t15-/m0/s1.
What are the key properties of 1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea?
1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea has a molecular weight of 335.45 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea is sourced from PubChem (CID 97283901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).