1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea

C20H26N4O — CID 86263595

IUPAC1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCC2CCN(c3ccncc3)CC2)cc1C
InChIInChI=1S/C20H26N4O/c1-15-3-4-18(13-16(15)2)23-20(25)22-14-17-7-11-24(12-8-17)19-5-9-21-10-6-19/h3-6,9-10,13,17H,7-8,11-12,14H2,1-2H3,(H2,22,23,25)
InChIKeyIFRSUKFCODRXRF-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.74
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea

1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea (PubChem CID 86263595) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
PubChem CID86263595
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCC2CCN(c3ccncc3)CC2)cc1C
InChIInChI=1S/C20H26N4O/c1-15-3-4-18(13-16(15)2)23-20(25)22-14-17-7-11-24(12-8-17)19-5-9-21-10-6-19/h3-6,9-10,13,17H,7-8,11-12,14H2,1-2H3,(H2,22,23,25)
InChIKeyIFRSUKFCODRXRF-UHFFFAOYSA-N
XLogP3.74
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 4226014
1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea
CID 121108998
tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
CID 20801237
1-(2-phenylethyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 86263594
1-(3,4-dimethylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
CID 22430495
N'-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 86263499
N'-(1,3-benzodioxol-5-yl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 86263494
N'-propan-2-yl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 121107650
1-[(4-methoxyphenyl)methyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 121108845
2-(3-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 86263544
1-(3,4-dimethylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472619
1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607955

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea (CID 86263595) is 1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea is Cc1ccc(NC(=O)NCC2CCN(c3ccncc3)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea?
The InChIKey is IFRSUKFCODRXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15-3-4-18(13-16(15)2)23-20(25)22-14-17-7-11-24(12-8-17)19-5-9-21-10-6-19/h3-6,9-10,13,17H,7-8,11-12,14H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea?
1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea has a molecular weight of 338.46 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 86263595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).