(2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

C20H23N5O — CID 95148715

IUPAC(2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
SMILESCc1cccc([C@@H](C(=O)NCc2ccc(-n3cncn3)cc2)N(C)C)c1
InChIInChI=1S/C20H23N5O/c1-15-5-4-6-17(11-15)19(24(2)3)20(26)22-12-16-7-9-18(10-8-16)25-14-21-13-23-25/h4-11,13-14,19H,12H2,1-3H3,(H,22,26)/t19-/m0/s1
InChIKeyPKISGINEOZHDNH-IBGZPJMESA-N
MW349.44 g/mol
LogP2.49
Rot. Bonds6

About (2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

(2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (PubChem CID 95148715) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
PubChem CID95148715
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name(2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
SMILESCc1cccc([C@@H](C(=O)NCc2ccc(-n3cncn3)cc2)N(C)C)c1
InChIInChI=1S/C20H23N5O/c1-15-5-4-6-17(11-15)19(24(2)3)20(26)22-12-16-7-9-18(10-8-16)25-14-21-13-23-25/h4-11,13-14,19H,12H2,1-3H3,(H,22,26)/t19-/m0/s1
InChIKeyPKISGINEOZHDNH-IBGZPJMESA-N
XLogP2.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295878
(2S)-2-(dimethylamino)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-2-(3-methylphenyl)acetamide
CID 99987005
2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide;hydrochloride
CID 119295882
N-[2-[[2-(dimethylamino)-2-(3-methylphenyl)acetyl]amino]ethyl]-2-methylpropanamide
CID 72849089
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-(3-pyridin-4-ylpropyl)acetamide
CID 97193939
3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 51325866
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873549
4-[(carbamoylamino)methyl]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 31744960
3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295872
2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 167764922
(2R)-2-(dimethylamino)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 97117026
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide
CID 97131699

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?
The IUPAC name of (2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (CID 95148715) is (2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for (2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for (2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is Cc1cccc([C@@H](C(=O)NCc2ccc(-n3cncn3)cc2)N(C)C)c1.
What is the InChIKey of (2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?
The InChIKey is PKISGINEOZHDNH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23N5O/c1-15-5-4-6-17(11-15)19(24(2)3)20(26)22-12-16-7-9-18(10-8-16)25-14-21-13-23-25/h4-11,13-14,19H,12H2,1-3H3,(H,22,26)/t19-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 349.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 95148715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).