1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea

C16H26N2O3 — CID 110904194

IUPAC1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea
SMILESCCC(CO)NC(=O)NCc1cccc(OCC(C)C)c1
InChIInChI=1S/C16H26N2O3/c1-4-14(10-19)18-16(20)17-9-13-6-5-7-15(8-13)21-11-12(2)3/h5-8,12,14,19H,4,9-11H2,1-3H3,(H2,17,18,20)
InChIKeyHEEXCPLHKHEMKQ-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.29
Rot. Bonds8

About 1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea

1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea (PubChem CID 110904194) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea
PubChem CID110904194
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea
SMILESCCC(CO)NC(=O)NCc1cccc(OCC(C)C)c1
InChIInChI=1S/C16H26N2O3/c1-4-14(10-19)18-16(20)17-9-13-6-5-7-15(8-13)21-11-12(2)3/h5-8,12,14,19H,4,9-11H2,1-3H3,(H2,17,18,20)
InChIKeyHEEXCPLHKHEMKQ-UHFFFAOYSA-N
XLogP2.29
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 166403692
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
2-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]pentanamide
CID 119304653
1,3-bis[3-(2-methylpropoxy)phenyl]urea
CID 17170442
N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide
CID 60580826
N-[4-[1-[[3-(2-methylpropoxy)phenyl]methylcarbamoylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 60580885
(2R)-2-[(3-ethoxyphenyl)methylamino]butan-1-ol
CID 40727274
1-(4-hydroxy-3-methylbutan-2-yl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 111454340
3-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]benzamide;hydrochloride
CID 119751160
N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine
CID 54797369
1-(1-hydroxybutan-2-yl)-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 110892404
2-amino-2-(4-methylphenyl)-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 120667859

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea (CID 110904194) is 1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea is CCC(CO)NC(=O)NCc1cccc(OCC(C)C)c1.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea?
The InChIKey is HEEXCPLHKHEMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-14(10-19)18-16(20)17-9-13-6-5-7-15(8-13)21-11-12(2)3/h5-8,12,14,19H,4,9-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea?
1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea has a molecular weight of 294.39 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea is sourced from PubChem (CID 110904194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).