N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C25H22N6O2 — CID 74620796

IUPACN-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESO=C(CCn1nnc2ccccc2c1=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H22N6O2/c32-23(14-15-31-25(33)18-10-4-5-11-19(18)29-30-31)26-22(16-17-8-2-1-3-9-17)24-27-20-12-6-7-13-21(20)28-24/h1-13,22H,14-16H2,(H,26,32)(H,27,28)
InChIKeyYECSDSKOMSDYCT-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.16
Rot. Bonds7

About N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 74620796) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID74620796
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESO=C(CCn1nnc2ccccc2c1=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H22N6O2/c32-23(14-15-31-25(33)18-10-4-5-11-19(18)29-30-31)26-22(16-17-8-2-1-3-9-17)24-27-20-12-6-7-13-21(20)28-24/h1-13,22H,14-16H2,(H,26,32)(H,27,28)
InChIKeyYECSDSKOMSDYCT-UHFFFAOYSA-N
XLogP3.16
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34038641
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 71827903
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-methylsulfanylpropanamide
CID 40633884
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-thiophen-2-ylpropanamide
CID 9116698
N-[2-(dimethylamino)-3-phenylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 51265252
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-bromophenyl)acetamide
CID 4877413
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 46561463
N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
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N-[2-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 40633986
benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate
CID 55939947
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(N-ethylanilino)acetamide
CID 55940334
N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 74620796) is N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is O=C(CCn1nnc2ccccc2c1=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is YECSDSKOMSDYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c32-23(14-15-31-25(33)18-10-4-5-11-19(18)29-30-31)26-22(16-17-8-2-1-3-9-17)24-27-20-12-6-7-13-21(20)28-24/h1-13,22H,14-16H2,(H,26,32)(H,27,28).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 438.49 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 74620796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).