1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea

C20H24N6O — CID 125166857

IUPAC1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCN(Cc2ccccc2)C1)Nc1cccc2n[nH]nc12
InChIInChI=1S/C20H24N6O/c27-20(22-17-9-4-10-18-19(17)24-25-23-18)21-12-16-8-5-11-26(14-16)13-15-6-2-1-3-7-15/h1-4,6-7,9-10,16H,5,8,11-14H2,(H2,21,22,27)(H,23,24,25)/t16-/m0/s1
InChIKeyLAEFSBYNYUCPPR-INIZCTEOSA-N
MW364.45 g/mol
LogP2.99
Rot. Bonds5

About 1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea

1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea (PubChem CID 125166857) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea
PubChem CID125166857
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCN(Cc2ccccc2)C1)Nc1cccc2n[nH]nc12
InChIInChI=1S/C20H24N6O/c27-20(22-17-9-4-10-18-19(17)24-25-23-18)21-12-16-8-5-11-26(14-16)13-15-6-2-1-3-7-15/h1-4,6-7,9-10,16H,5,8,11-14H2,(H2,21,22,27)(H,23,24,25)/t16-/m0/s1
InChIKeyLAEFSBYNYUCPPR-INIZCTEOSA-N
XLogP2.99
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea with MolForge

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Related Compounds

1-[(1-benzylpiperidin-3-yl)methyl]-3-phenylurea
CID 47081886
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea
CID 52513610
2-amino-N-[[(3S)-1-benzylpiperidin-3-yl]methyl]acetamide
CID 96553013
(2S)-N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-2-hydroxy-2-phenylacetamide
CID 98848393
1-[[(3R)-1-benzylpiperidin-3-yl]methyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 97226935
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]pyridine-4-carboxamide
CID 94779099
N-[(1-benzylpiperidin-3-yl)methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562636
N-[(1-benzylpiperidin-3-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 60597786
N-[(1-benzylpiperidin-3-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 47082202
1-[(1-benzylpiperidin-3-yl)methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)urea
CID 47082340
1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 95201612

Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea?
The IUPAC name of 1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea (CID 125166857) is 1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea?
The canonical SMILES for 1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea is O=C(NC[C@@H]1CCCN(Cc2ccccc2)C1)Nc1cccc2n[nH]nc12.
What is the InChIKey of 1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea?
The InChIKey is LAEFSBYNYUCPPR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N6O/c27-20(22-17-9-4-10-18-19(17)24-25-23-18)21-12-16-8-5-11-26(14-16)13-15-6-2-1-3-7-15/h1-4,6-7,9-10,16H,5,8,11-14H2,(H2,21,22,27)(H,23,24,25)/t16-/m0/s1.
What are the key properties of 1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea?
1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea has a molecular weight of 364.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea is sourced from PubChem (CID 125166857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).