N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide

C23H30N6O — CID 78818390

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)CC(=O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H30N6O/c1-18(20-8-12-22(13-9-20)29-17-24-16-25-29)27(4)15-23(30)28(5)14-19-6-10-21(11-7-19)26(2)3/h6-13,16-18H,14-15H2,1-5H3
InChIKeyOYPMYVKIAKFVKH-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.98
Rot. Bonds8

About N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide

N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide (PubChem CID 78818390) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
PubChem CID78818390
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)CC(=O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H30N6O/c1-18(20-8-12-22(13-9-20)29-17-24-16-25-29)27(4)15-23(30)28(5)14-19-6-10-21(11-7-19)26(2)3/h6-13,16-18H,14-15H2,1-5H3
InChIKeyOYPMYVKIAKFVKH-UHFFFAOYSA-N
XLogP2.98
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 51725617
1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 56812053
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-en-1-amine
CID 86907029
N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 47008959
3-(dimethylamino)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 33184027
N-[2,6-di(propan-2-yl)phenyl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 46823193
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 98619331
3-(4-fluorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 9471332
2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-N-(2,4,6-trichlorophenyl)acetamide
CID 46823144
1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 78871257
4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one
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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide (CID 78818390) is N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide is CC(c1ccc(-n2cncn2)cc1)N(C)CC(=O)N(C)Cc1ccc(N(C)C)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
The InChIKey is OYPMYVKIAKFVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-18(20-8-12-22(13-9-20)29-17-24-16-25-29)27(4)15-23(30)28(5)14-19-6-10-21(11-7-19)26(2)3/h6-13,16-18H,14-15H2,1-5H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide has a molecular weight of 406.53 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide is sourced from PubChem (CID 78818390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).