1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one

C15H21ClN2O — CID 43228352

IUPAC1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Cl)cc1)N1CCCN(C)CC1
InChIInChI=1S/C15H21ClN2O/c1-12(18-9-3-8-17(2)10-11-18)15(19)13-4-6-14(16)7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyPICLGWDXDDVKRU-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.55
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one

1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 43228352) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID43228352
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Cl)cc1)N1CCCN(C)CC1
InChIInChI=1S/C15H21ClN2O/c1-12(18-9-3-8-17(2)10-11-18)15(19)13-4-6-14(16)7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyPICLGWDXDDVKRU-UHFFFAOYSA-N
XLogP2.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-1-methylpiperazin-2-one
CID 64695732
1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)propan-1-one
CID 43227288
2-(3-aminopiperidin-1-yl)-1-(4-chlorophenyl)propan-1-one
CID 62036312
1-(4-chlorophenyl)-2-(4-ethylpiperidin-1-yl)propan-1-one
CID 61421542
1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide
CID 62037525
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-chlorophenyl)propan-1-one
CID 79916266
4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
CID 82975278
1-phenyl-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21114962
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 67948856
1-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 43797171
2-(azocan-1-yl)-1-(4-ethylphenyl)propan-1-one
CID 43228442

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one (CID 43228352) is 1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one is CC(C(=O)c1ccc(Cl)cc1)N1CCCN(C)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is PICLGWDXDDVKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-12(18-9-3-8-17(2)10-11-18)15(19)13-4-6-14(16)7-5-13/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 280.80 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 43228352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).