[4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea

C21H27N3O2 — CID 143846341

IUPAC[4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea
SMILESCOc1ccc(CNC(N)=O)cc1-c1cccc(CC2CCNCC2)c1
InChIInChI=1S/C21H27N3O2/c1-26-20-6-5-17(14-24-21(22)25)13-19(20)18-4-2-3-16(12-18)11-15-7-9-23-10-8-15/h2-6,12-13,15,23H,7-11,14H2,1H3,(H3,22,24,25)
InChIKeyATBXFVOAAFTXLJ-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.07
Rot. Bonds6

About [4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea

[4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea (PubChem CID 143846341) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea.

Molecular Properties

Compound Name[4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea
PubChem CID143846341
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea
SMILESCOc1ccc(CNC(N)=O)cc1-c1cccc(CC2CCNCC2)c1
InChIInChI=1S/C21H27N3O2/c1-26-20-6-5-17(14-24-21(22)25)13-19(20)18-4-2-3-16(12-18)11-15-7-9-23-10-8-15/h2-6,12-13,15,23H,7-11,14H2,1H3,(H3,22,24,25)
InChIKeyATBXFVOAAFTXLJ-UHFFFAOYSA-N
XLogP3.07
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-cyclopropyl-3-methoxyphenyl)methyl]piperidine
CID 117366089
N-[(3-methoxyphenyl)methyl]-2-piperidin-4-ylacetamide
CID 61028976
2-methoxy-5-(piperidin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 18539168
N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride
CID 154911557
N-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 82133842
N-[(3,4-dimethoxyphenyl)methyl]-3-piperidin-4-ylbutanamide
CID 119674855
N-[(4-methoxy-3-methylphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 115209928
tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
CID 86607705
N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
CID 171712860
N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 11273130
methyl 2-[4-(piperidin-4-ylmethyl)phenyl]acetate
CID 118703296
N-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 95483224

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea?
The IUPAC name of [4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea (CID 143846341) is [4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea.
What is the SMILES notation for [4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea?
The canonical SMILES for [4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea is COc1ccc(CNC(N)=O)cc1-c1cccc(CC2CCNCC2)c1.
What is the InChIKey of [4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea?
The InChIKey is ATBXFVOAAFTXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-26-20-6-5-17(14-24-21(22)25)13-19(20)18-4-2-3-16(12-18)11-15-7-9-23-10-8-15/h2-6,12-13,15,23H,7-11,14H2,1H3,(H3,22,24,25).
What are the key properties of [4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea?
[4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea has a molecular weight of 353.47 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methylurea is sourced from PubChem (CID 143846341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).