4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide

C25H32N6O2 — CID 70803012

IUPAC4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide
SMILESCCOc1cc(N2CCN(C(=O)NC(CC)c3ccccc3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C25H32N6O2/c1-4-22(20-9-7-6-8-10-20)27-25(32)30-15-13-29(14-16-30)21-11-12-23(24(17-21)33-5-2)31-18-26-19(3)28-31/h6-12,17-18,22H,4-5,13-16H2,1-3H3,(H,27,32)
InChIKeyASPABDIXUBGQBO-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.96
Rot. Bonds7

About 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide

4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide (PubChem CID 70803012) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide
PubChem CID70803012
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide
SMILESCCOc1cc(N2CCN(C(=O)NC(CC)c3ccccc3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C25H32N6O2/c1-4-22(20-9-7-6-8-10-20)27-25(32)30-15-13-29(14-16-30)21-11-12-23(24(17-21)33-5-2)31-18-26-19(3)28-31/h6-12,17-18,22H,4-5,13-16H2,1-3H3,(H,27,32)
InChIKeyASPABDIXUBGQBO-UHFFFAOYSA-N
XLogP3.96
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 70803008
4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 70802869
N-[(3-acetamidophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
CID 70802594
N-[(5-chlorothiophen-2-yl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
CID 70802562
4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 70803006
N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
CID 70802923
N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
CID 70802507
N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
CID 88982836
4-(2-phenoxyethyl)-N-[(1S)-1-pyridin-4-ylpropyl]piperazine-1-carboxamide
CID 124608403
4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
CID 118728945
3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 131935496
N-(2-methoxy-1-phenylethyl)-4-(3-methylpyrazin-2-yl)piperazine-1-carboxamide
CID 154801380

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide?
The IUPAC name of 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide (CID 70803012) is 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide is CCOc1cc(N2CCN(C(=O)NC(CC)c3ccccc3)CC2)ccc1-n1cnc(C)n1.
What is the InChIKey of 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide?
The InChIKey is ASPABDIXUBGQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-4-22(20-9-7-6-8-10-20)27-25(32)30-15-13-29(14-16-30)21-11-12-23(24(17-21)33-5-2)31-18-26-19(3)28-31/h6-12,17-18,22H,4-5,13-16H2,1-3H3,(H,27,32).
What are the key properties of 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide?
4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 70803012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).