4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide

C20H31N3O2 — CID 134700418

IUPAC4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide
SMILESNC(=O)c1ccc(OCCCN2CCCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C20H31N3O2/c21-20(24)17-7-9-19(10-8-17)25-16-4-12-22-11-3-13-23(15-14-22)18-5-1-2-6-18/h7-10,18H,1-6,11-16H2,(H2,21,24)
InChIKeyZPFLSRUREPCVCQ-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.50
Rot. Bonds7

About 4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide

4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide (PubChem CID 134700418) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide.

Molecular Properties

Compound Name4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide
PubChem CID134700418
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide
SMILESNC(=O)c1ccc(OCCCN2CCCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C20H31N3O2/c21-20(24)17-7-9-19(10-8-17)25-16-4-12-22-11-3-13-23(15-14-22)18-5-1-2-6-18/h7-10,18H,1-6,11-16H2,(H2,21,24)
InChIKeyZPFLSRUREPCVCQ-UHFFFAOYSA-N
XLogP2.50
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
4-[3-(16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-12-yl)propoxy]benzamide
CID 154570617
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 61441389
1-[3-(4-carbamoylphenoxy)propyl]piperidine-2-carboxylic acid
CID 122562043
1-[3-[4-(4-piperidin-1-ylcyclohexyl)phenoxy]propyl]piperidine
CID 56662041
(4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone
CID 24994624
4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzamide
CID 53230350
4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzamide
CID 67234428
[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate
CID 86625845

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide?
The IUPAC name of 4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide (CID 134700418) is 4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide.
What is the SMILES notation for 4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide?
The canonical SMILES for 4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide is NC(=O)c1ccc(OCCCN2CCCN(C3CCCC3)CC2)cc1.
What is the InChIKey of 4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide?
The InChIKey is ZPFLSRUREPCVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c21-20(24)17-7-9-19(10-8-17)25-16-4-12-22-11-3-13-23(15-14-22)18-5-1-2-6-18/h7-10,18H,1-6,11-16H2,(H2,21,24).
What are the key properties of 4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide?
4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide has a molecular weight of 345.49 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide is sourced from PubChem (CID 134700418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).