3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one

C21H36N2O2 — CID 5202328

IUPAC3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCC1CCCC1)N1CCCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C21H36N2O2/c24-20(12-10-18-6-1-2-7-18)22-14-5-15-23(17-16-22)21(25)13-11-19-8-3-4-9-19/h18-19H,1-17H2
InChIKeyWHKVBQQTNMOYHM-UHFFFAOYSA-N
MW348.53 g/mol
LogP3.99
Rot. Bonds6

About 3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one

3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 5202328) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID5202328
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Name3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCC1CCCC1)N1CCCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C21H36N2O2/c24-20(12-10-18-6-1-2-7-18)22-14-5-15-23(17-16-22)21(25)13-11-19-8-3-4-9-19/h18-19H,1-17H2
InChIKeyWHKVBQQTNMOYHM-UHFFFAOYSA-N
XLogP3.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-cyclopentylpropanoyl)-1,4-diazepane-1-carboxamide
CID 143680696
4-(3-cyclohexylpropanoyl)-1,4-diazepane-1-carboxylic acid
CID 67493280
1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108569580
3-cyclopentyl-1-(4-cyclopropylidenepiperidin-1-yl)propan-1-one
CID 121187051
1-[4-(bromomethyl)piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 80677357
4-(3-cyclohexylpropanoyl)piperazine-1-sulfonamide
CID 61067621
3-cyclohexyl-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 90510415
1-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 128927567
tert-butyl 4-(3-cyclopentylpropanoyl)piperazine-1-carboxylate
CID 11529681
3-cyclopentyl-1-[4-(3-hydroxypropyl)piperazin-1-yl]propan-1-one
CID 110898395
3-cyclohexyl-1-[4-[3-(4-hydroxyphenyl)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 134708657
13-cyclopentyl-1-pyrrolidin-1-yltridecan-1-one
CID 91705040

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one (CID 5202328) is 3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCC1CCCC1)N1CCCN(C(=O)CCC2CCCC2)CC1.
What is the InChIKey of 3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is WHKVBQQTNMOYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O2/c24-20(12-10-18-6-1-2-7-18)22-14-5-15-23(17-16-22)21(25)13-11-19-8-3-4-9-19/h18-19H,1-17H2.
What are the key properties of 3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one?
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 348.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 5202328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).