2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide

C26H34FN3O3 — CID 5092280

IUPAC2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(CN2CCCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1OC1CCCC1
InChIInChI=1S/C26H34FN3O3/c1-32-24-12-7-20(17-25(24)33-23-5-2-3-6-23)18-29-13-4-14-30(16-15-29)19-26(31)28-22-10-8-21(27)9-11-22/h7-12,17,23H,2-6,13-16,18-19H2,1H3,(H,28,31)
InChIKeyRSVOTZFAAJXMCB-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.30
Rot. Bonds8

About 2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 5092280) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID5092280
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Name2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(CN2CCCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1OC1CCCC1
InChIInChI=1S/C26H34FN3O3/c1-32-24-12-7-20(17-25(24)33-23-5-2-3-6-23)18-29-13-4-14-30(16-15-29)19-26(31)28-22-10-8-21(27)9-11-22/h7-12,17,23H,2-6,13-16,18-19H2,1H3,(H,28,31)
InChIKeyRSVOTZFAAJXMCB-UHFFFAOYSA-N
XLogP4.30
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 8721055
N-(3,5-dimethoxyphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33074129
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 8721137
N-(4-ethylphenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436150
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 24617573
N-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 55985016
3-cyclopentyloxy-N-(4-fluorophenyl)-4-methoxybenzamide
CID 10404302
N-(4-fluorophenyl)-2-[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]acetamide
CID 166605769
N-(4-ethylphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195926
N-(3,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130053
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019465
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195930

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide (CID 5092280) is 2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide is COc1ccc(CN2CCCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1OC1CCCC1.
What is the InChIKey of 2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is RSVOTZFAAJXMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-32-24-12-7-20(17-25(24)33-23-5-2-3-6-23)18-29-13-4-14-30(16-15-29)19-26(31)28-22-10-8-21(27)9-11-22/h7-12,17,23H,2-6,13-16,18-19H2,1H3,(H,28,31).
What are the key properties of 2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 455.57 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 5092280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).