1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea

C19H29ClN8O — CID 121410329

IUPAC1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea
SMILESCNC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C19H29ClN8O/c1-22-19(29)23-9-13-27(10-6-14-2-4-15(20)5-3-14)16-7-11-28(12-8-16)18-24-17(21)25-26-18/h2-5,16H,6-13H2,1H3,(H2,22,23,29)(H3,21,24,25,26)
InChIKeyARWWVAZVGCKBKL-UHFFFAOYSA-N
MW420.95 g/mol
LogP1.48
Rot. Bonds8

About 1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea

1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea (PubChem CID 121410329) has the molecular formula C19H29ClN8O and a molecular weight of 420.95 g/mol. Its IUPAC name is 1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea
PubChem CID121410329
Molecular FormulaC19H29ClN8O
Molecular Weight420.95 g/mol
Exact Mass420.22
IUPAC Name1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea
SMILESCNC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C19H29ClN8O/c1-22-19(29)23-9-13-27(10-6-14-2-4-15(20)5-3-14)16-7-11-28(12-8-16)18-24-17(21)25-26-18/h2-5,16H,6-13H2,1H3,(H2,22,23,29)(H3,21,24,25,26)
InChIKeyARWWVAZVGCKBKL-UHFFFAOYSA-N
XLogP1.48
TPSA115.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea?
The IUPAC name of 1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea (CID 121410329) is 1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea?
The canonical SMILES for 1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea is CNC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1.
What is the InChIKey of 1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea?
The InChIKey is ARWWVAZVGCKBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN8O/c1-22-19(29)23-9-13-27(10-6-14-2-4-15(20)5-3-14)16-7-11-28(12-8-16)18-24-17(21)25-26-18/h2-5,16H,6-13H2,1H3,(H2,22,23,29)(H3,21,24,25,26).
What are the key properties of 1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea?
1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea has a molecular weight of 420.95 g/mol, XLogP of 1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea is sourced from PubChem (CID 121410329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).