1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea

C8H18N2O2 — CID 104981803

IUPAC1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea
SMILESCCCNC(=O)N[C@@H](CC)CO
InChIInChI=1S/C8H18N2O2/c1-3-5-9-8(12)10-7(4-2)6-11/h7,11H,3-6H2,1-2H3,(H2,9,10,12)/t7-/m0/s1
InChIKeyZKZXDYYFOYBXDH-ZETCQYMHSA-N
MW174.24 g/mol
LogP0.47
Rot. Bonds5

About 1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea

1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea (PubChem CID 104981803) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea
PubChem CID104981803
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea
SMILESCCCNC(=O)N[C@@H](CC)CO
InChIInChI=1S/C8H18N2O2/c1-3-5-9-8(12)10-7(4-2)6-11/h7,11H,3-6H2,1-2H3,(H2,9,10,12)/t7-/m0/s1
InChIKeyZKZXDYYFOYBXDH-ZETCQYMHSA-N
XLogP0.47
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-3-(1-hydroxybutan-2-yl)urea
CID 43393019
1-(1-hydroxybutan-2-yl)-3-methylurea
CID 115279269
1-[(2R)-2-ethylhexyl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 94870934
1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 108902377
1-butyl-3-hexan-3-ylurea
CID 115596662
1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea
CID 75816995
1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea
CID 110892414
2-chloro-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 12032305
1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea
CID 111933174
1-(2-methoxyethyl)-3-pentan-3-ylurea
CID 108888239
1-(1-methoxypentan-2-yl)-3-propylurea
CID 116656269
1-(1-hydroxybutan-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 110890023

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea?
The IUPAC name of 1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea (CID 104981803) is 1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea.
What is the SMILES notation for 1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea?
The canonical SMILES for 1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea is CCCNC(=O)N[C@@H](CC)CO.
What is the InChIKey of 1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea?
The InChIKey is ZKZXDYYFOYBXDH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-3-5-9-8(12)10-7(4-2)6-11/h7,11H,3-6H2,1-2H3,(H2,9,10,12)/t7-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea?
1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea has a molecular weight of 174.24 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea is sourced from PubChem (CID 104981803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).