2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide

C23H22ClN5O — CID 156907083

IUPAC2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C23H22ClN5O/c1-27(2)19-10-12-20(13-11-19)28(15-17-6-5-7-18(24)14-17)23(30)16-29-22-9-4-3-8-21(22)25-26-29/h3-14H,15-16H2,1-2H3
InChIKeyDJHGLSHYLFLFFG-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.38
Rot. Bonds6

About 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide

2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 156907083) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID156907083
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C23H22ClN5O/c1-27(2)19-10-12-20(13-11-19)28(15-17-6-5-7-18(24)14-17)23(30)16-29-22-9-4-3-8-21(22)25-26-29/h3-14H,15-16H2,1-2H3
InChIKeyDJHGLSHYLFLFFG-UHFFFAOYSA-N
XLogP4.38
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide
CID 156026028
ML300-based SC inhibitor 28
CID 156027225
ML300-based SC inhibitor 31
CID 156027227
ML300-based SC inhibitor 32
CID 156027228
ML300-based SC inhibitor 33
CID 156027229
Cmdc.202100576, 19b
CID 156907376
ML300-based SC inhibitor 29
CID 156027226
ML300-based SC inhibitor 35
CID 156027231
Benzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 71458673
Benzotriazol-1-yl-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 71460500
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
CID 132058192
CHO-MSK-00c5269a-1
CID 156906974

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide (CID 156907083) is 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is DJHGLSHYLFLFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-27(2)19-10-12-20(13-11-19)28(15-17-6-5-7-18(24)14-17)23(30)16-29-22-9-4-3-8-21(22)25-26-29/h3-14H,15-16H2,1-2H3.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide?
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 419.92 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 156907083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).