methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate

C19H22N4O3 — CID 171679838

IUPACmethyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC2CCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C19H22N4O3/c1-26-18(24)14-4-6-15(7-5-14)21-19(25)22-16-8-11-23(12-9-16)17-3-2-10-20-13-17/h2-7,10,13,16H,8-9,11-12H2,1H3,(H2,21,22,25)
InChIKeyUEAPKKFZFUANAC-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.66
Rot. Bonds4

About methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate

methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate (PubChem CID 171679838) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate
PubChem CID171679838
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC2CCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C19H22N4O3/c1-26-18(24)14-4-6-15(7-5-14)21-19(25)22-16-8-11-23(12-9-16)17-3-2-10-20-13-17/h2-7,10,13,16H,8-9,11-12H2,1H3,(H2,21,22,25)
InChIKeyUEAPKKFZFUANAC-UHFFFAOYSA-N
XLogP2.66
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate
CID 118790178
methyl 4-[(4-methylcyclohexyl)carbamoylamino]benzoate
CID 17217884
4-(cyclopropylcarbamoylamino)-N-pyridin-3-ylbenzamide
CID 39890660
1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea
CID 86830732
methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate
CID 17217886
methyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate
CID 30365220
1-(1-ethylpiperidin-4-yl)-3-pyridin-3-ylurea
CID 47014459
1-[(3R)-1-methylpyrrolidin-3-yl]-3-pyridin-3-ylurea
CID 59781432
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
1-(4-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989106
1-cyclobutyl-3-pyridin-3-ylurea
CID 115617592
1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 89143382

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate (CID 171679838) is methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NC2CCN(c3cccnc3)CC2)cc1.
What is the InChIKey of methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate?
The InChIKey is UEAPKKFZFUANAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-26-18(24)14-4-6-15(7-5-14)21-19(25)22-16-8-11-23(12-9-16)17-3-2-10-20-13-17/h2-7,10,13,16H,8-9,11-12H2,1H3,(H2,21,22,25).
What are the key properties of methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate?
methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate is sourced from PubChem (CID 171679838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).