N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide

C26H34N2O2 — CID 47085199

IUPACN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCCC2)cc1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C26H34N2O2/c29-25(26(14-18-30-19-15-26)24-8-4-3-5-9-24)27-20-22-10-12-23(13-11-22)21-28-16-6-1-2-7-17-28/h3-5,8-13H,1-2,6-7,14-21H2,(H,27,29)
InChIKeyLDWIAAMFOZJNJG-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.43
Rot. Bonds6

About N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide (PubChem CID 47085199) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide
PubChem CID47085199
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCCC2)cc1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C26H34N2O2/c29-25(26(14-18-30-19-15-26)24-8-4-3-5-9-24)27-20-22-10-12-23(13-11-22)21-28-16-6-1-2-7-17-28/h3-5,8-13H,1-2,6-7,14-21H2,(H,27,29)
InChIKeyLDWIAAMFOZJNJG-UHFFFAOYSA-N
XLogP4.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-morpholin-4-ylphenyl)methyl]-4-phenyloxane-4-carboxamide
CID 56922873
N-[(4-morpholin-4-ylphenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 56922098
N-(1-benzylpiperidin-4-yl)-4-phenyloxane-4-carboxamide
CID 39895770
4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid
CID 134561755
N-[(4-chlorophenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 35571496
1-amino-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119835798
2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394316
1-[4-(piperidin-1-ylmethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117485692
1-benzyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917296
4-(3,5-dimethylphenyl)-N-[(4-piperidin-1-ylphenyl)methyl]oxane-4-carboxamide
CID 46951727
4-phenyl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxane-4-carboxamide
CID 166190743
4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid
CID 119128001

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide?
The IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide (CID 47085199) is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide is O=C(NCc1ccc(CN2CCCCCC2)cc1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide?
The InChIKey is LDWIAAMFOZJNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c29-25(26(14-18-30-19-15-26)24-8-4-3-5-9-24)27-20-22-10-12-23(13-11-22)21-28-16-6-1-2-7-17-28/h3-5,8-13H,1-2,6-7,14-21H2,(H,27,29).
What are the key properties of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide?
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide has a molecular weight of 406.57 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 47085199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).