1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one

C19H27ClN2O3 — CID 110806881

IUPAC1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCOc1cc(C)c(Cl)cc1C(=O)N1CCCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C19H27ClN2O3/c1-13(2)10-18(23)21-6-5-7-22(9-8-21)19(24)15-12-16(20)14(3)11-17(15)25-4/h11-13H,5-10H2,1-4H3
InChIKeyFIITVSVCUDJZSX-UHFFFAOYSA-N
MW366.89 g/mol
LogP3.38
Rot. Bonds4

About 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one

1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one (PubChem CID 110806881) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
PubChem CID110806881
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCOc1cc(C)c(Cl)cc1C(=O)N1CCCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C19H27ClN2O3/c1-13(2)10-18(23)21-6-5-7-22(9-8-21)19(24)15-12-16(20)14(3)11-17(15)25-4/h11-13H,5-10H2,1-4H3
InChIKeyFIITVSVCUDJZSX-UHFFFAOYSA-N
XLogP3.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806864
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806015
(5-chloro-2-methoxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 110762027
4-(5-chloro-2-methoxy-4-methylbenzoyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812493
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 110801762
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809491
1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805791
3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800904
1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 113080545
ethyl 4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808989
4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813528
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one (CID 110806881) is 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one is COc1cc(C)c(Cl)cc1C(=O)N1CCCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The InChIKey is FIITVSVCUDJZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-13(2)10-18(23)21-6-5-7-22(9-8-21)19(24)15-12-16(20)14(3)11-17(15)25-4/h11-13H,5-10H2,1-4H3.
What are the key properties of 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one has a molecular weight of 366.89 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110806881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).