1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea

C21H27ClN2O2 — CID 126435536

IUPAC1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea
SMILESCCc1ccc([C@H](C)NC(=O)N(CCCO)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H27ClN2O2/c1-3-17-5-9-19(10-6-17)16(2)23-21(26)24(13-4-14-25)15-18-7-11-20(22)12-8-18/h5-12,16,25H,3-4,13-15H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyFWFUSNQPNQMRGR-INIZCTEOSA-N
MW374.91 g/mol
LogP4.56
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea

1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea (PubChem CID 126435536) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea
PubChem CID126435536
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea
SMILESCCc1ccc([C@H](C)NC(=O)N(CCCO)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H27ClN2O2/c1-3-17-5-9-19(10-6-17)16(2)23-21(26)24(13-4-14-25)15-18-7-11-20(22)12-8-18/h5-12,16,25H,3-4,13-15H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyFWFUSNQPNQMRGR-INIZCTEOSA-N
XLogP4.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-[(2R)-3-methylbutan-2-yl]urea
CID 126448790
3-[1-(4-chlorophenyl)ethyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110894919
2-(4-chlorophenyl)-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 93236026
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 8636133
3-(2-butan-2-ylpyrazol-3-yl)-1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)urea
CID 72857964
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxybutanamide
CID 81354540
3-[1-(4-chlorophenyl)ethyl]-1-ethyl-1-methylurea
CID 115603907
3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea
CID 125447004
3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid
CID 62853388
3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 110904151
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100544112
2-(4-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751569

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea (CID 126435536) is 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea is CCc1ccc([C@H](C)NC(=O)N(CCCO)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea?
The InChIKey is FWFUSNQPNQMRGR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-3-17-5-9-19(10-6-17)16(2)23-21(26)24(13-4-14-25)15-18-7-11-20(22)12-8-18/h5-12,16,25H,3-4,13-15H2,1-2H3,(H,23,26)/t16-/m0/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea?
1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea has a molecular weight of 374.91 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea is sourced from PubChem (CID 126435536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).