4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide

C20H27BrN2O2 — CID 57128798

IUPAC4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide
SMILESCOC1CCCCC(CNC(=O)c2ccc(Br)cc2)C1N1CC=CC1
InChIInChI=1S/C20H27BrN2O2/c1-25-18-7-3-2-6-16(19(18)23-12-4-5-13-23)14-22-20(24)15-8-10-17(21)11-9-15/h4-5,8-11,16,18-19H,2-3,6-7,12-14H2,1H3,(H,22,24)
InChIKeyNKVDKYWDPIQSED-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.62
Rot. Bonds5

About 4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide

4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide (PubChem CID 57128798) has the molecular formula C20H27BrN2O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is 4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide
PubChem CID57128798
Molecular FormulaC20H27BrN2O2
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC Name4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide
SMILESCOC1CCCCC(CNC(=O)c2ccc(Br)cc2)C1N1CC=CC1
InChIInChI=1S/C20H27BrN2O2/c1-25-18-7-3-2-6-16(19(18)23-12-4-5-13-23)14-22-20(24)15-8-10-17(21)11-9-15/h4-5,8-11,16,18-19H,2-3,6-7,12-14H2,1H3,(H,22,24)
InChIKeyNKVDKYWDPIQSED-UHFFFAOYSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide?
The IUPAC name of 4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide (CID 57128798) is 4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide?
The canonical SMILES for 4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide is COC1CCCCC(CNC(=O)c2ccc(Br)cc2)C1N1CC=CC1.
What is the InChIKey of 4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide?
The InChIKey is NKVDKYWDPIQSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O2/c1-25-18-7-3-2-6-16(19(18)23-12-4-5-13-23)14-22-20(24)15-8-10-17(21)11-9-15/h4-5,8-11,16,18-19H,2-3,6-7,12-14H2,1H3,(H,22,24).
What are the key properties of 4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide?
4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide has a molecular weight of 407.35 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[2-(2,5-dihydropyrrol-1-yl)-3-methoxycycloheptyl]methyl]benzamide is sourced from PubChem (CID 57128798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).