4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide

C16H21ClN2O2 — CID 81293842

IUPAC4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide
SMILESCCN(CC(C)(C)O)C(=O)c1ccc(C#CCN)c(Cl)c1
InChIInChI=1S/C16H21ClN2O2/c1-4-19(11-16(2,3)21)15(20)13-8-7-12(6-5-9-18)14(17)10-13/h7-8,10,21H,4,9,11,18H2,1-3H3
InChIKeyCVMKHDYBAIVDQO-UHFFFAOYSA-N
MW308.81 g/mol
LogP1.88
Rot. Bonds4

About 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide

4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide (PubChem CID 81293842) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide
PubChem CID81293842
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide
SMILESCCN(CC(C)(C)O)C(=O)c1ccc(C#CCN)c(Cl)c1
InChIInChI=1S/C16H21ClN2O2/c1-4-19(11-16(2,3)21)15(20)13-8-7-12(6-5-9-18)14(17)10-13/h7-8,10,21H,4,9,11,18H2,1-3H3
InChIKeyCVMKHDYBAIVDQO-UHFFFAOYSA-N
XLogP1.88
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 81294763
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide
CID 81295267
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81294905
4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide
CID 81294754
N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide
CID 81295463
3-bromo-4-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide
CID 103842867
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
3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 81290567
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 81295607
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145803
4-(aminomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79384782

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide (CID 81293842) is 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide is CCN(CC(C)(C)O)C(=O)c1ccc(C#CCN)c(Cl)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide?
The InChIKey is CVMKHDYBAIVDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-4-19(11-16(2,3)21)15(20)13-8-7-12(6-5-9-18)14(17)10-13/h7-8,10,21H,4,9,11,18H2,1-3H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide?
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide has a molecular weight of 308.81 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide is sourced from PubChem (CID 81293842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).