N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide

C21H25N5O2 — CID 95075614

IUPACN-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
SMILESCCCn1nnc2cc(C(=O)N[C@@H](C)C(=O)Nc3ccc(C)c(C)c3)ccc21
InChIInChI=1S/C21H25N5O2/c1-5-10-26-19-9-7-16(12-18(19)24-25-26)21(28)22-15(4)20(27)23-17-8-6-13(2)14(3)11-17/h6-9,11-12,15H,5,10H2,1-4H3,(H,22,28)(H,23,27)/t15-/m0/s1
InChIKeyZIILRZRDBWJTHH-HNNXBMFYSA-N
MW379.46 g/mol
LogP3.22
Rot. Bonds6

About N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide

N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide (PubChem CID 95075614) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
PubChem CID95075614
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
SMILESCCCn1nnc2cc(C(=O)N[C@@H](C)C(=O)Nc3ccc(C)c(C)c3)ccc21
InChIInChI=1S/C21H25N5O2/c1-5-10-26-19-9-7-16(12-18(19)24-25-26)21(28)22-15(4)20(27)23-17-8-6-13(2)14(3)11-17/h6-9,11-12,15H,5,10H2,1-4H3,(H,22,28)(H,23,27)/t15-/m0/s1
InChIKeyZIILRZRDBWJTHH-HNNXBMFYSA-N
XLogP3.22
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
CID 95075615
N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
CID 53093322
N-(3,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)benzotriazole-5-carboxamide
CID 53180108
ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53121107
N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051706
ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051718
N-(2-ethylphenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051719
1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121111
1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121084
N-(2-fluorophenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051721
(2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid
CID 107563435
1-ethyl-N-(4-methyl-1H-pyrazol-5-yl)benzotriazole-5-carboxamide
CID 115630210

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide (CID 95075614) is N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide is CCCn1nnc2cc(C(=O)N[C@@H](C)C(=O)Nc3ccc(C)c(C)c3)ccc21.
What is the InChIKey of N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide?
The InChIKey is ZIILRZRDBWJTHH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-5-10-26-19-9-7-16(12-18(19)24-25-26)21(28)22-15(4)20(27)23-17-8-6-13(2)14(3)11-17/h6-9,11-12,15H,5,10H2,1-4H3,(H,22,28)(H,23,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide?
N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide is sourced from PubChem (CID 95075614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).