1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea

C21H26BrN3O2 — CID 78892734

IUPAC1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
SMILESCc1ccc(NC(=O)NCc2ccc(N3CCC(CO)CC3)cc2)cc1Br
InChIInChI=1S/C21H26BrN3O2/c1-15-2-5-18(12-20(15)22)24-21(27)23-13-16-3-6-19(7-4-16)25-10-8-17(14-26)9-11-25/h2-7,12,17,26H,8-11,13-14H2,1H3,(H2,23,24,27)
InChIKeyOHCBHFLQKURFEH-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.29
Rot. Bonds5

About 1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea

1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea (PubChem CID 78892734) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
PubChem CID78892734
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC Name1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
SMILESCc1ccc(NC(=O)NCc2ccc(N3CCC(CO)CC3)cc2)cc1Br
InChIInChI=1S/C21H26BrN3O2/c1-15-2-5-18(12-20(15)22)24-21(27)23-13-16-3-6-19(7-4-16)25-10-8-17(14-26)9-11-25/h2-7,12,17,26H,8-11,13-14H2,1H3,(H2,23,24,27)
InChIKeyOHCBHFLQKURFEH-UHFFFAOYSA-N
XLogP4.29
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[1-(3-bromo-4-methylphenyl)piperidin-4-yl]methanol
CID 117027951
1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea
CID 110901067
1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 78874640
1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea
CID 110310322
N-[4-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]phenyl]furan-2-carboxamide
CID 78870406
1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 86263595
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea
CID 78874516
1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
CID 55820179
1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 154774521
4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid
CID 122085263
1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 4226014

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea (CID 78892734) is 1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea is Cc1ccc(NC(=O)NCc2ccc(N3CCC(CO)CC3)cc2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea?
The InChIKey is OHCBHFLQKURFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-15-2-5-18(12-20(15)22)24-21(27)23-13-16-3-6-19(7-4-16)25-10-8-17(14-26)9-11-25/h2-7,12,17,26H,8-11,13-14H2,1H3,(H2,23,24,27).
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea?
1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea has a molecular weight of 432.36 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea is sourced from PubChem (CID 78892734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).