1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea

C13H26N2O2 — CID 97335161

IUPAC1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea
SMILESCCCCNC(=O)NCC1([C@@H](O)C(C)C)CC1
InChIInChI=1S/C13H26N2O2/c1-4-5-8-14-12(17)15-9-13(6-7-13)11(16)10(2)3/h10-11,16H,4-9H2,1-3H3,(H2,14,15,17)/t11-/m0/s1
InChIKeyNQOGXDXUCOKUNZ-NSHDSACASA-N
MW242.36 g/mol
LogP1.88
Rot. Bonds7

About 1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea

1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea (PubChem CID 97335161) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea
PubChem CID97335161
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea
SMILESCCCCNC(=O)NCC1([C@@H](O)C(C)C)CC1
InChIInChI=1S/C13H26N2O2/c1-4-5-8-14-12(17)15-9-13(6-7-13)11(16)10(2)3/h10-11,16H,4-9H2,1-3H3,(H2,14,15,17)/t11-/m0/s1
InChIKeyNQOGXDXUCOKUNZ-NSHDSACASA-N
XLogP1.88
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea?
The IUPAC name of 1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea (CID 97335161) is 1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea.
What is the SMILES notation for 1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea?
The canonical SMILES for 1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea is CCCCNC(=O)NCC1([C@@H](O)C(C)C)CC1.
What is the InChIKey of 1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea?
The InChIKey is NQOGXDXUCOKUNZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N2O2/c1-4-5-8-14-12(17)15-9-13(6-7-13)11(16)10(2)3/h10-11,16H,4-9H2,1-3H3,(H2,14,15,17)/t11-/m0/s1.
What are the key properties of 1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea?
1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea has a molecular weight of 242.36 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea is sourced from PubChem (CID 97335161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).