1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea

C21H26ClN3O2 — CID 97443460

IUPAC1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCC[C@@H](CO)C1)Nc1cccc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C21H26ClN3O2/c22-19-7-1-5-17(12-19)18-6-2-8-20(13-18)24-21(27)23-9-11-25-10-3-4-16(14-25)15-26/h1-2,5-8,12-13,16,26H,3-4,9-11,14-15H2,(H2,23,24,27)/t16-/m1/s1
InChIKeyGBBIMKRBQNGBAE-MRXNPFEDSA-N
MW387.91 g/mol
LogP3.83
Rot. Bonds6

About 1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea

1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea (PubChem CID 97443460) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
PubChem CID97443460
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCC[C@@H](CO)C1)Nc1cccc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C21H26ClN3O2/c22-19-7-1-5-17(12-19)18-6-2-8-20(13-18)24-21(27)23-9-11-25-10-3-4-16(14-25)15-26/h1-2,5-8,12-13,16,26H,3-4,9-11,14-15H2,(H2,23,24,27)/t16-/m1/s1
InChIKeyGBBIMKRBQNGBAE-MRXNPFEDSA-N
XLogP3.83
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea
CID 125159394
1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 118761885
N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide
CID 97438260
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 62630181
1-(3-chlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62025148
1-(3-chlorophenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethyl]urea
CID 42886916
1-(3-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 38887276
1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 125174751
methyl 3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163717
methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163719
N-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 111750178
1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 164638769

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
The IUPAC name of 1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea (CID 97443460) is 1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
The canonical SMILES for 1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea is O=C(NCCN1CCC[C@@H](CO)C1)Nc1cccc(-c2cccc(Cl)c2)c1.
What is the InChIKey of 1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
The InChIKey is GBBIMKRBQNGBAE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c22-19-7-1-5-17(12-19)18-6-2-8-20(13-18)24-21(27)23-9-11-25-10-3-4-16(14-25)15-26/h1-2,5-8,12-13,16,26H,3-4,9-11,14-15H2,(H2,23,24,27)/t16-/m1/s1.
What are the key properties of 1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea has a molecular weight of 387.91 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea is sourced from PubChem (CID 97443460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).