1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea

C21H33N5O — CID 131901047

IUPAC1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea
SMILESC=CCN1CCC(CNC(=O)N(Cc2ccncc2)C2CCN(C)CC2)C1
InChIInChI=1S/C21H33N5O/c1-3-11-25-14-6-19(16-25)15-23-21(27)26(17-18-4-9-22-10-5-18)20-7-12-24(2)13-8-20/h3-5,9-10,19-20H,1,6-8,11-17H2,2H3,(H,23,27)
InChIKeyRLTHPKNPORJPLW-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.20
Rot. Bonds7

About 1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea

1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea (PubChem CID 131901047) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea
PubChem CID131901047
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea
SMILESC=CCN1CCC(CNC(=O)N(Cc2ccncc2)C2CCN(C)CC2)C1
InChIInChI=1S/C21H33N5O/c1-3-11-25-14-6-19(16-25)15-23-21(27)26(17-18-4-9-22-10-5-18)20-7-12-24(2)13-8-20/h3-5,9-10,19-20H,1,6-8,11-17H2,2H3,(H,23,27)
InChIKeyRLTHPKNPORJPLW-UHFFFAOYSA-N
XLogP2.20
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1-methylpiperidin-4-yl)-3-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-1-(2-phenylethyl)urea
CID 126444584
N-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide
CID 95211378
1-cyclopropyl-3-methyl-1-(pyridin-4-ylmethyl)urea
CID 71943890
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 60583589
1-cyclopropyl-1-[(3-ethoxyphenyl)methyl]-3-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]urea
CID 126442915
N-[[4-(aminomethyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2-pyridin-4-ylacetamide
CID 174663762
3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 68778887
N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 125026020
5-chloro-2-hydroxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 56903356
N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
CID 91772553
(4S)-N-cyclopropyl-4-(4-methylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)pentanamide
CID 124754969
4-(methylamino)-N-[[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]benzamide
CID 56723382

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea (CID 131901047) is 1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea is C=CCN1CCC(CNC(=O)N(Cc2ccncc2)C2CCN(C)CC2)C1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea?
The InChIKey is RLTHPKNPORJPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-3-11-25-14-6-19(16-25)15-23-21(27)26(17-18-4-9-22-10-5-18)20-7-12-24(2)13-8-20/h3-5,9-10,19-20H,1,6-8,11-17H2,2H3,(H,23,27).
What are the key properties of 1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea?
1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea has a molecular weight of 371.53 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 131901047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).