1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

C22H32N6O2 — CID 85479677

IUPAC1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccccc1C=CCN1CCN(CCn2cc(C(=O)NC(C)C)nn2)CC1
InChIInChI=1S/C22H32N6O2/c1-18(2)23-22(29)20-17-28(25-24-20)16-15-27-13-11-26(12-14-27)10-6-8-19-7-4-5-9-21(19)30-3/h4-9,17-18H,10-16H2,1-3H3,(H,23,29)
InChIKeyNFEDTHSZJKAUAY-UHFFFAOYSA-N
MW412.54 g/mol
LogP1.76
Rot. Bonds9

About 1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 85479677) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID85479677
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccccc1C=CCN1CCN(CCn2cc(C(=O)NC(C)C)nn2)CC1
InChIInChI=1S/C22H32N6O2/c1-18(2)23-22(29)20-17-28(25-24-20)16-15-27-13-11-26(12-14-27)10-6-8-19-7-4-5-9-21(19)30-3/h4-9,17-18H,10-16H2,1-3H3,(H,23,29)
InChIKeyNFEDTHSZJKAUAY-UHFFFAOYSA-N
XLogP1.76
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45229473
1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 142648062
1-[2-[4-(cyclohexylmethyl)piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45218907
methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride
CID 142648016
4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-methylpiperazine-2-carboxylic acid
CID 56704200
methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate
CID 25366336
N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 25296487
N-[1-[7-[3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 74417278
1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]triazole-4-carbohydrazide
CID 55214791
1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yltriazole-4-carboxamide
CID 42238606
N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide
CID 29086012
1-benzyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 51647259

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (CID 85479677) is 1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is COc1ccccc1C=CCN1CCN(CCn2cc(C(=O)NC(C)C)nn2)CC1.
What is the InChIKey of 1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is NFEDTHSZJKAUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-18(2)23-22(29)20-17-28(25-24-20)16-15-27-13-11-26(12-14-27)10-6-8-19-7-4-5-9-21(19)30-3/h4-9,17-18H,10-16H2,1-3H3,(H,23,29).
What are the key properties of 1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 85479677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).