1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone

C19H28N2O2 — CID 119415679

IUPAC1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone
SMILESCOc1cc(C2(C(=O)N3CCCNCC3)CCCC2)ccc1C
InChIInChI=1S/C19H28N2O2/c1-15-6-7-16(14-17(15)23-2)19(8-3-4-9-19)18(22)21-12-5-10-20-11-13-21/h6-7,14,20H,3-5,8-13H2,1-2H3
InChIKeyRKHMLVOHNUQBRI-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.64
Rot. Bonds3

About 1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone

1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone (PubChem CID 119415679) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone
PubChem CID119415679
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone
SMILESCOc1cc(C2(C(=O)N3CCCNCC3)CCCC2)ccc1C
InChIInChI=1S/C19H28N2O2/c1-15-6-7-16(14-17(15)23-2)19(8-3-4-9-19)18(22)21-12-5-10-20-11-13-21/h6-7,14,20H,3-5,8-13H2,1-2H3
InChIKeyRKHMLVOHNUQBRI-UHFFFAOYSA-N
XLogP2.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-methoxy-4-methylphenyl)cyclopentanecarbonyl]piperidine-4-carboxamide
CID 119125744
1-[1-(3-methoxy-4-methylphenyl)cyclobutanecarbonyl]piperidine-4-carboxylic acid
CID 119349942
1-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 16769454
2-[(2R)-4-[1-(3-methoxy-4-methylphenyl)cyclopentanecarbonyl]morpholin-2-yl]acetic acid
CID 125133752
[1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
CID 112558251
1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256385
1-(3-methoxy-4-methylphenyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]cyclobutane-1-carboxamide
CID 120890717
1-(3-methoxy-4-methylphenyl)-N-(2-piperidin-3-ylethyl)cyclopentane-1-carboxamide
CID 119556531
[1-(4-chlorophenyl)cyclopentyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401297
1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone
CID 95482231
[1-(3-hydroxyphenyl)cyclohexyl]-piperazin-1-ylmethanone
CID 18536151
1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 16770133

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone (CID 119415679) is 1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone is COc1cc(C2(C(=O)N3CCCNCC3)CCCC2)ccc1C.
What is the InChIKey of 1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone?
The InChIKey is RKHMLVOHNUQBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-15-6-7-16(14-17(15)23-2)19(8-3-4-9-19)18(22)21-12-5-10-20-11-13-21/h6-7,14,20H,3-5,8-13H2,1-2H3.
What are the key properties of 1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone?
1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone has a molecular weight of 316.45 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone is sourced from PubChem (CID 119415679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).