1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea

C17H33N3O3 — CID 95353955

IUPAC1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
SMILESCCCCNC(=O)N[C@@H](CC(C)C)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C17H33N3O3/c1-4-5-8-18-17(23)19-15(11-13(2)3)16(22)20-9-6-14(12-21)7-10-20/h13-15,21H,4-12H2,1-3H3,(H2,18,19,23)/t15-/m0/s1
InChIKeyQELREUWCIDMPDD-HNNXBMFYSA-N
MW327.47 g/mol
LogP1.73
Rot. Bonds8

About 1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea

1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea (PubChem CID 95353955) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
PubChem CID95353955
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Name1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
SMILESCCCCNC(=O)N[C@@H](CC(C)C)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C17H33N3O3/c1-4-5-8-18-17(23)19-15(11-13(2)3)16(22)20-9-6-14(12-21)7-10-20/h13-15,21H,4-12H2,1-3H3,(H2,18,19,23)/t15-/m0/s1
InChIKeyQELREUWCIDMPDD-HNNXBMFYSA-N
XLogP1.73
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.73
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-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 95631526
4-(hydroxymethyl)-N-pentylpiperidine-1-carboxamide
CID 110894057
1-[(2S)-2-amino-4-methylpentanoyl]-N-butylpiperidine-4-carboxamide
CID 61163601
1-butyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)urea
CID 113229167
[1-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
CID 106837135
N-[1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 75516650
N-butyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 62370682
3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide
CID 111443668
ethane;N-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]octanamide
CID 166550158
5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
CID 104686905
(2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one
CID 124556785
2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 111114902

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea?
The IUPAC name of 1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea (CID 95353955) is 1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea.
What is the SMILES notation for 1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea?
The canonical SMILES for 1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea is CCCCNC(=O)N[C@@H](CC(C)C)C(=O)N1CCC(CO)CC1.
What is the InChIKey of 1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea?
The InChIKey is QELREUWCIDMPDD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-4-5-8-18-17(23)19-15(11-13(2)3)16(22)20-9-6-14(12-21)7-10-20/h13-15,21H,4-12H2,1-3H3,(H2,18,19,23)/t15-/m0/s1.
What are the key properties of 1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea?
1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea has a molecular weight of 327.47 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea is sourced from PubChem (CID 95353955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).