2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride

C18H30ClN3O — CID 119905981

IUPAC2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CN1CCCNCC1.Cl
InChIInChI=1S/C18H29N3O.ClH/c1-3-11-21(14-17-7-5-16(2)6-8-17)18(22)15-20-12-4-9-19-10-13-20;/h5-8,19H,3-4,9-15H2,1-2H3;1H
InChIKeyDLMBOYBOQRYDCF-UHFFFAOYSA-N
MW339.91 g/mol
LogP2.45
Rot. Bonds6

About 2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride

2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride (PubChem CID 119905981) has the molecular formula C18H30ClN3O and a molecular weight of 339.91 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride
PubChem CID119905981
Molecular FormulaC18H30ClN3O
Molecular Weight339.91 g/mol
Exact Mass339.21
IUPAC Name2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CN1CCCNCC1.Cl
InChIInChI=1S/C18H29N3O.ClH/c1-3-11-21(14-17-7-5-16(2)6-8-17)18(22)15-20-12-4-9-19-10-13-20;/h5-8,19H,3-4,9-15H2,1-2H3;1H
InChIKeyDLMBOYBOQRYDCF-UHFFFAOYSA-N
XLogP2.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.91
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 119906026
N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide
CID 112826142
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 119906027
2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 62837368
N-[(4-methylphenyl)methyl]-2-(3-methylpyrrolidin-1-yl)-N-propylacetamide
CID 86879333
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 111123253
2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119905975
2-(1,4-diazepan-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-propylacetamide
CID 62838345
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride
CID 120772245
2-(1,4-diazepan-1-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide
CID 62838165
2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62837417
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 9401594

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride (CID 119905981) is 2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride is CCCN(Cc1ccc(C)cc1)C(=O)CN1CCCNCC1.Cl.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride?
The InChIKey is DLMBOYBOQRYDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.ClH/c1-3-11-21(14-17-7-5-16(2)6-8-17)18(22)15-20-12-4-9-19-10-13-20;/h5-8,19H,3-4,9-15H2,1-2H3;1H.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride?
2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride has a molecular weight of 339.91 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride is sourced from PubChem (CID 119905981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).