(Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide

C21H23N5O3 — CID 78857771

IUPAC(Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide
SMILESCOc1cccc(/C=C(/C(=O)N(CCO)Cc2ccccc2)n2nnnc2C)c1
InChIInChI=1S/C21H23N5O3/c1-16-22-23-24-26(16)20(14-18-9-6-10-19(13-18)29-2)21(28)25(11-12-27)15-17-7-4-3-5-8-17/h3-10,13-14,27H,11-12,15H2,1-2H3/b20-14-
InChIKeyQRNCNWZFPRRXIY-ZHZULCJRSA-N
MW393.45 g/mol
LogP2.01
Rot. Bonds8

About (Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide

(Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide (PubChem CID 78857771) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide
PubChem CID78857771
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide
SMILESCOc1cccc(/C=C(/C(=O)N(CCO)Cc2ccccc2)n2nnnc2C)c1
InChIInChI=1S/C21H23N5O3/c1-16-22-23-24-26(16)20(14-18-9-6-10-19(13-18)29-2)21(28)25(11-12-27)15-17-7-4-3-5-8-17/h3-10,13-14,27H,11-12,15H2,1-2H3/b20-14-
InChIKeyQRNCNWZFPRRXIY-ZHZULCJRSA-N
XLogP2.01
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-methoxyphenyl)-N-methyl-2-(5-methyltetrazol-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78837046
(Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
CID 78838813
(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 78836954
(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
CID 167941423
(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 78836626
(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7363983
methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate
CID 6533691
N',N'-dibenzyl-N-(3-methoxyphenyl)oxamide
CID 108519571
N-benzyl-2-bromo-N-(2-hydroxyethyl)-5-methoxybenzamide
CID 78796018
N-benzyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 25368105
(3-fluoro-4-methoxyphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6520692
(7-methoxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 46796016

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide?
The IUPAC name of (Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide (CID 78857771) is (Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide is COc1cccc(/C=C(/C(=O)N(CCO)Cc2ccccc2)n2nnnc2C)c1.
What is the InChIKey of (Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide?
The InChIKey is QRNCNWZFPRRXIY-ZHZULCJRSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-16-22-23-24-26(16)20(14-18-9-6-10-19(13-18)29-2)21(28)25(11-12-27)15-17-7-4-3-5-8-17/h3-10,13-14,27H,11-12,15H2,1-2H3/b20-14-.
What are the key properties of (Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide?
(Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide has a molecular weight of 393.45 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide is sourced from PubChem (CID 78857771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).