N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid

C23H25N3O3 — CID 167662505

IUPACN,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid
SMILESC#CCNc1ccc(C(=O)NC)cc1C.C#CCNc1ccc(C(=O)O)cc1C
InChIInChI=1S/C12H14N2O.C11H11NO2/c1-4-7-14-11-6-5-10(8-9(11)2)12(15)13-3;1-3-6-12-10-5-4-9(11(13)14)7-8(10)2/h1,5-6,8,14H,7H2,2-3H3,(H,13,15);1,4-5,7,12H,6H2,2H3,(H,13,14)
InChIKeySDNCNIVFVXNVER-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.14
Rot. Bonds6

About N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid

N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid (PubChem CID 167662505) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid.

Molecular Properties

Compound NameN,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid
PubChem CID167662505
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC NameN,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid
SMILESC#CCNc1ccc(C(=O)NC)cc1C.C#CCNc1ccc(C(=O)O)cc1C
InChIInChI=1S/C12H14N2O.C11H11NO2/c1-4-7-14-11-6-5-10(8-9(11)2)12(15)13-3;1-3-6-12-10-5-4-9(11(13)14)7-8(10)2/h1,5-6,8,14H,7H2,2-3H3,(H,13,15);1,4-5,7,12H,6H2,2H3,(H,13,14)
InChIKeySDNCNIVFVXNVER-UHFFFAOYSA-N
XLogP3.14
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(hex-5-ynylamino)-3-methylbenzoic acid
CID 106213810
4-(2,2-dimethylpropanoylamino)-N,3-dimethylbenzamide
CID 61215739
4-[(2,6-dimethylphenyl)methylamino]-N,3-dimethylbenzamide
CID 78997216
[3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 71858060
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[(2,4-dimethylphenyl)methylamino]-N,3-dimethylbenzamide
CID 43740066
4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid
CID 54868212
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
4-[(3,4-dichlorophenyl)methylamino]-N,3-dimethylbenzamide
CID 43740076
4-[(2-bromophenyl)methylamino]-N,3-dimethylbenzamide
CID 43740131
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid
CID 106148767

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid?
The IUPAC name of N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid (CID 167662505) is N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid.
What is the SMILES notation for N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid?
The canonical SMILES for N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid is C#CCNc1ccc(C(=O)NC)cc1C.C#CCNc1ccc(C(=O)O)cc1C.
What is the InChIKey of N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid?
The InChIKey is SDNCNIVFVXNVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.C11H11NO2/c1-4-7-14-11-6-5-10(8-9(11)2)12(15)13-3;1-3-6-12-10-5-4-9(11(13)14)7-8(10)2/h1,5-6,8,14H,7H2,2-3H3,(H,13,15);1,4-5,7,12H,6H2,2H3,(H,13,14).
What are the key properties of N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid?
N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid has a molecular weight of 391.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-4-(prop-2-ynylamino)benzamide;3-methyl-4-(prop-2-ynylamino)benzoic acid is sourced from PubChem (CID 167662505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).