4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide

C17H21ClN2O — CID 81294754

IUPAC4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide
SMILESCCCN(CC1CC1)C(=O)c1ccc(C#CCN)c(Cl)c1
InChIInChI=1S/C17H21ClN2O/c1-2-10-20(12-13-5-6-13)17(21)15-8-7-14(4-3-9-19)16(18)11-15/h7-8,11,13H,2,5-6,9-10,12,19H2,1H3
InChIKeyHMASMAHYNDCROL-UHFFFAOYSA-N
MW304.82 g/mol
LogP2.91
Rot. Bonds5

About 4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide

4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide (PubChem CID 81294754) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide
PubChem CID81294754
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide
SMILESCCCN(CC1CC1)C(=O)c1ccc(C#CCN)c(Cl)c1
InChIInChI=1S/C17H21ClN2O/c1-2-10-20(12-13-5-6-13)17(21)15-8-7-14(4-3-9-19)16(18)11-15/h7-8,11,13H,2,5-6,9-10,12,19H2,1H3
InChIKeyHMASMAHYNDCROL-UHFFFAOYSA-N
XLogP2.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 52.91
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

4-(3-aminoprop-1-ynyl)-3-chloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81294905
3-chloro-N-(cyclopropylmethyl)-4-hydroxy-N-propylbenzamide
CID 60654225
3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide
CID 81476144
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide
CID 81295267
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide
CID 81293842
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 81294763
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414997
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81290098
3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 81290567
4-chloro-N-(cyclopropylmethyl)-3-methylsulfonyl-N-propylbenzamide
CID 78785868
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone
CID 81294355
N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide
CID 81295463

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide (CID 81294754) is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide is CCCN(CC1CC1)C(=O)c1ccc(C#CCN)c(Cl)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide?
The InChIKey is HMASMAHYNDCROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-2-10-20(12-13-5-6-13)17(21)15-8-7-14(4-3-9-19)16(18)11-15/h7-8,11,13H,2,5-6,9-10,12,19H2,1H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide?
4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide has a molecular weight of 304.82 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide is sourced from PubChem (CID 81294754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).