3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide

C17H22N2O — CID 81476144

IUPAC3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide
SMILESCCN(CC1CC1)C(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C17H22N2O/c1-3-19(12-14-7-8-14)17(20)16-9-6-13(2)15(11-16)5-4-10-18/h6,9,11,14H,3,7-8,10,12,18H2,1-2H3
InChIKeyUWJVXALRDPIESH-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.18
Rot. Bonds4

About 3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide

3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide (PubChem CID 81476144) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide
PubChem CID81476144
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide
SMILESCCN(CC1CC1)C(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C17H22N2O/c1-3-19(12-14-7-8-14)17(20)16-9-6-13(2)15(11-16)5-4-10-18/h6,9,11,14H,3,7-8,10,12,18H2,1-2H3
InChIKeyUWJVXALRDPIESH-UHFFFAOYSA-N
XLogP2.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N,N-diethyl-4-methylbenzamide
CID 81476301
3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 81460123
5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-2-methylbenzamide
CID 65310599
4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide
CID 81294754
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
CID 81475974
5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethylthiophene-3-carboxamide
CID 79683563
3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethylpyridine-4-carboxamide
CID 66472049
3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide
CID 81476458
4-amino-N-(cyclopropylmethyl)-N-ethylbenzamide
CID 63956122
3-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N-ethylpyridine-4-carboxamide
CID 107400585
3-amino-4-bromo-N-(cyclopropylmethyl)-N-ethylbenzamide
CID 63954686
4-amino-N-(cyclopropylmethyl)-N-ethyl-3-fluorobenzamide
CID 63956728

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide (CID 81476144) is 3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide is CCN(CC1CC1)C(=O)c1ccc(C)c(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide?
The InChIKey is UWJVXALRDPIESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-3-19(12-14-7-8-14)17(20)16-9-6-13(2)15(11-16)5-4-10-18/h6,9,11,14H,3,7-8,10,12,18H2,1-2H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide?
3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide has a molecular weight of 270.38 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide is sourced from PubChem (CID 81476144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).