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

C19H28ClN7O — CID 121410294

IUPACN-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]acetamide
SMILESCC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C19H28ClN7O/c1-14(28)22-9-13-26(10-6-15-2-4-16(20)5-3-15)17-7-11-27(12-8-17)19-23-18(21)24-25-19/h2-5,17H,6-13H2,1H3,(H,22,28)(H3,21,23,24,25)
InChIKeyMDDXVZKTEGZBDD-UHFFFAOYSA-N
MW405.93 g/mol
LogP1.69
Rot. Bonds8

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

N-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]acetamide (PubChem CID 121410294) has the molecular formula C19H28ClN7O and a molecular weight of 405.93 g/mol. Its IUPAC name is N-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]acetamide
PubChem CID121410294
Molecular FormulaC19H28ClN7O
Molecular Weight405.93 g/mol
Exact Mass405.20
IUPAC NameN-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]acetamide
SMILESCC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C19H28ClN7O/c1-14(28)22-9-13-26(10-6-15-2-4-16(20)5-3-15)17-7-11-27(12-8-17)19-23-18(21)24-25-19/h2-5,17H,6-13H2,1H3,(H,22,28)(H3,21,23,24,25)
InChIKeyMDDXVZKTEGZBDD-UHFFFAOYSA-N
XLogP1.69
TPSA103.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]acetamide (CID 121410294) is N-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]acetamide is CC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1.
What is the InChIKey of N-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]acetamide?
The InChIKey is MDDXVZKTEGZBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN7O/c1-14(28)22-9-13-26(10-6-15-2-4-16(20)5-3-15)17-7-11-27(12-8-17)19-23-18(21)24-25-19/h2-5,17H,6-13H2,1H3,(H,22,28)(H3,21,23,24,25).
What are the key properties of N-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]acetamide?
N-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]acetamide has a molecular weight of 405.93 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]acetamide is sourced from PubChem (CID 121410294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).