1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea

C16H25ClN2O2 — CID 126448790

IUPAC1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](C)NC(=O)N(CCCO)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN2O2/c1-12(2)13(3)18-16(21)19(9-4-10-20)11-14-5-7-15(17)8-6-14/h5-8,12-13,20H,4,9-11H2,1-3H3,(H,18,21)/t13-/m1/s1
InChIKeyPWKYURFHIDDQGU-CYBMUJFWSA-N
MW312.84 g/mol
LogP3.28
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea

1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea (PubChem CID 126448790) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea
PubChem CID126448790
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](C)NC(=O)N(CCCO)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN2O2/c1-12(2)13(3)18-16(21)19(9-4-10-20)11-14-5-7-15(17)8-6-14/h5-8,12-13,20H,4,9-11H2,1-3H3,(H,18,21)/t13-/m1/s1
InChIKeyPWKYURFHIDDQGU-CYBMUJFWSA-N
XLogP3.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea
CID 126435536
3-(2-butan-2-ylpyrazol-3-yl)-1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)urea
CID 72857964
1-[(4-chlorophenyl)methyl]-3-(1,3-dihydro-2-benzofuran-5-yl)-1-(3-hydroxypropyl)urea
CID 72924189
methyl 2-[(4-chlorophenyl)methyl-(3-hydroxypropyl)amino]acetate
CID 110908434
2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(3-methylbutan-2-yl)acetamide
CID 60502680
N,N-bis[(4-chlorophenyl)methyl]acetamide
CID 22660922
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea
CID 111115015
(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010517
2-[acetyl-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylacetamide
CID 113162680
cis-(1R,3S)-3-amino-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)cyclopentane-1-carboxamide
CID 133130182
1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea
CID 15137699
N-[2-[acetyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-methylpropanamide
CID 113054821

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea (CID 126448790) is 1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea is CC(C)[C@@H](C)NC(=O)N(CCCO)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea?
The InChIKey is PWKYURFHIDDQGU-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-12(2)13(3)18-16(21)19(9-4-10-20)11-14-5-7-15(17)8-6-14/h5-8,12-13,20H,4,9-11H2,1-3H3,(H,18,21)/t13-/m1/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea?
1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea has a molecular weight of 312.84 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea is sourced from PubChem (CID 126448790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).