1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea

C20H30N6O — CID 164625872

IUPAC1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCCC1(CNC(=O)N[C@@H](C)c2ncn[nH]2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H30N6O/c1-3-20(14-21-19(27)24-16(2)18-22-15-23-25-18)9-11-26(12-10-20)13-17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3,(H2,21,24,27)(H,22,23,25)/t16-/m0/s1
InChIKeyXJNXTIIWKPPGFR-INIZCTEOSA-N
MW370.50 g/mol
LogP2.86
Rot. Bonds7

About 1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea

1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 164625872) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID164625872
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCCC1(CNC(=O)N[C@@H](C)c2ncn[nH]2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H30N6O/c1-3-20(14-21-19(27)24-16(2)18-22-15-23-25-18)9-11-26(12-10-20)13-17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3,(H2,21,24,27)(H,22,23,25)/t16-/m0/s1
InChIKeyXJNXTIIWKPPGFR-INIZCTEOSA-N
XLogP2.86
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea with MolForge

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Related Compounds

N-[1-(4-Ethylphenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
CID 590730
1-[(1R)-1-phenylethyl]-3-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]urea;dihydrochloride
CID 168290234
N-Benzyl-1H-1,2,4-triazole-3-carboxamide
CID 1072357
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]acetamide
CID 44564835
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]-4-methyl-piperazine-1-carboxamide
CID 44565036
1-(2-Methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea
CID 135368471
4-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(2-phenylcyclopropyl)piperidine-1-carboxamide
CID 45270771
2-acetamido-N-benzyl-2-(1H-1,2,4-triazol-5-yl)acetamide
CID 14978582
(4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 589634
N-[2-(2-methylphenyl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 45830150
1-[(3,4-Difluorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
CID 45832007
4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide
CID 51084744

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea (CID 164625872) is 1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea is CCC1(CNC(=O)N[C@@H](C)c2ncn[nH]2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is XJNXTIIWKPPGFR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N6O/c1-3-20(14-21-19(27)24-16(2)18-22-15-23-25-18)9-11-26(12-10-20)13-17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3,(H2,21,24,27)(H,22,23,25)/t16-/m0/s1.
What are the key properties of 1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 370.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 164625872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).