N-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide

C23H22N4O3 — CID 1142173

IUPACN-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide
SMILESCCOc1ccc([C@@H](NC(=O)c2ccc(OC)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C23H22N4O3/c1-3-30-19-14-8-16(9-15-19)22(27-21-7-5-4-6-20(21)25-26-27)24-23(28)17-10-12-18(29-2)13-11-17/h4-15,22H,3H2,1-2H3,(H,24,28)/t22-/m0/s1
InChIKeyKDXQZPANBCFUES-QFIPXVFZSA-N
MW402.45 g/mol
LogP3.82
Rot. Bonds7

About N-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide

N-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide (PubChem CID 1142173) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide
PubChem CID1142173
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC NameN-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide
SMILESCCOc1ccc([C@@H](NC(=O)c2ccc(OC)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C23H22N4O3/c1-3-30-19-14-8-16(9-15-19)22(27-21-7-5-4-6-20(21)25-26-27)24-23(28)17-10-12-18(29-2)13-11-17/h4-15,22H,3H2,1-2H3,(H,24,28)/t22-/m0/s1
InChIKeyKDXQZPANBCFUES-QFIPXVFZSA-N
XLogP3.82
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide?
The IUPAC name of N-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide (CID 1142173) is N-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide?
The canonical SMILES for N-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide is CCOc1ccc([C@@H](NC(=O)c2ccc(OC)cc2)n2nnc3ccccc32)cc1.
What is the InChIKey of N-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide?
The InChIKey is KDXQZPANBCFUES-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-30-19-14-8-16(9-15-19)22(27-21-7-5-4-6-20(21)25-26-27)24-23(28)17-10-12-18(29-2)13-11-17/h4-15,22H,3H2,1-2H3,(H,24,28)/t22-/m0/s1.
What are the key properties of N-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide?
N-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide has a molecular weight of 402.45 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-benzotriazol-1-yl-(4-ethoxyphenyl)methyl]-4-methoxybenzamide is sourced from PubChem (CID 1142173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).