methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate

C21H26N4O3 — CID 55770129

IUPACmethyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)NCc2ccnc(N3CCCCC3)c2)cc1
InChIInChI=1S/C21H26N4O3/c1-28-20(26)18-7-5-16(6-8-18)14-23-21(27)24-15-17-9-10-22-19(13-17)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14-15H2,1H3,(H2,23,24,27)
InChIKeyPKBSZHLEHYNANO-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.86
Rot. Bonds6

About methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate

methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate (PubChem CID 55770129) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate
PubChem CID55770129
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namemethyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)NCc2ccnc(N3CCCCC3)c2)cc1
InChIInChI=1S/C21H26N4O3/c1-28-20(26)18-7-5-16(6-8-18)14-23-21(27)24-15-17-9-10-22-19(13-17)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14-15H2,1H3,(H2,23,24,27)
InChIKeyPKBSZHLEHYNANO-UHFFFAOYSA-N
XLogP2.86
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate with MolForge

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Related Compounds

2-(benzylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 37313326
1-[(1-hydroxycycloheptyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111426686
1-(4-hydroxy-2-methylpentyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111454262
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55922865
4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide
CID 60544339
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[2-[ethyl(methyl)amino]ethyl]urea
CID 86899195
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea
CID 86898888
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea
CID 86898877
N,N-diethyl-3-[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]propanamide
CID 55933714
4-(methylsulfonylmethyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 36753625
1-(2-ethylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 50830250
2-methyl-3-(methylamino)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]propanamide;dihydrochloride
CID 119841377

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate (CID 55770129) is methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)NCc2ccnc(N3CCCCC3)c2)cc1.
What is the InChIKey of methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate?
The InChIKey is PKBSZHLEHYNANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-28-20(26)18-7-5-16(6-8-18)14-23-21(27)24-15-17-9-10-22-19(13-17)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14-15H2,1H3,(H2,23,24,27).
What are the key properties of methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate?
methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate has a molecular weight of 382.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate is sourced from PubChem (CID 55770129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).