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

C29H34FN3O3 — CID 24617564

IUPACN-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESCOc1ccc(C(NC(=O)CN2CCCN(Cc3ccc(F)cc3)CC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H34FN3O3/c1-35-26-12-6-23(7-13-26)29(24-8-14-27(36-2)15-9-24)31-28(34)21-33-17-3-16-32(18-19-33)20-22-4-10-25(30)11-5-22/h4-15,29H,3,16-21H2,1-2H3,(H,31,34)
InChIKeyCSTUHJRGVCWLSY-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.26
Rot. Bonds9

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

N-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 24617564) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
PubChem CID24617564
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC NameN-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESCOc1ccc(C(NC(=O)CN2CCCN(Cc3ccc(F)cc3)CC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H34FN3O3/c1-35-26-12-6-23(7-13-26)29(24-8-14-27(36-2)15-9-24)31-28(34)21-33-17-3-16-32(18-19-33)20-22-4-10-25(30)11-5-22/h4-15,29H,3,16-21H2,1-2H3,(H,31,34)
InChIKeyCSTUHJRGVCWLSY-UHFFFAOYSA-N
XLogP4.26
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130598
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130606
2-(azepan-1-yl)-N-[(R)-(4-methoxyphenyl)-pyridin-4-ylmethyl]acetamide
CID 125161673
N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
CID 134046871
N-[bis(4-methoxyphenyl)methyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 55387522
N-[bis(4-methoxyphenyl)methyl]-2-[4-(cyclohexylmethyl)piperazin-1-yl]acetamide
CID 55986995
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide
CID 30673207
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
N-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9129962
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 24617573
N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-2-(4-methoxyphenyl)acetamide
CID 110440139
2-(azepan-1-yl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]acetamide
CID 91773846

Frequently Asked Questions

What is the IUPAC name of N-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide (CID 24617564) is N-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide is COc1ccc(C(NC(=O)CN2CCCN(Cc3ccc(F)cc3)CC2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is CSTUHJRGVCWLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-35-26-12-6-23(7-13-26)29(24-8-14-27(36-2)15-9-24)31-28(34)21-33-17-3-16-32(18-19-33)20-22-4-10-25(30)11-5-22/h4-15,29H,3,16-21H2,1-2H3,(H,31,34).
What are the key properties of N-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
N-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 491.61 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 24617564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).