N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide

C25H34N2O4 — CID 60602273

IUPACN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)NCc2ccc(CN3CCCCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H34N2O4/c1-29-22-14-21(15-23(30-2)25(22)31-3)16-24(28)26-17-19-8-10-20(11-9-19)18-27-12-6-4-5-7-13-27/h8-11,14-15H,4-7,12-13,16-18H2,1-3H3,(H,26,28)
InChIKeyRBKBUHSENJCGMT-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.95
Rot. Bonds9

About N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 60602273) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID60602273
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)NCc2ccc(CN3CCCCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H34N2O4/c1-29-22-14-21(15-23(30-2)25(22)31-3)16-24(28)26-17-19-8-10-20(11-9-19)18-27-12-6-4-5-7-13-27/h8-11,14-15H,4-7,12-13,16-18H2,1-3H3,(H,26,28)
InChIKeyRBKBUHSENJCGMT-UHFFFAOYSA-N
XLogP3.95
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
N-[(4-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7772407
3,4,5-trimethoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 27890450
2-(2-methoxyethylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119836256
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55647454
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 120704106
1-[(4-methylphenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46775352
3,4,5-trimethoxy-N-[2-oxo-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]ethyl]benzamide
CID 55429146
4-amino-5-chloro-2-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 119836255
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 86880198
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394063

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 60602273) is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(CC(=O)NCc2ccc(CN3CCCCCC3)cc2)cc(OC)c1OC.
What is the InChIKey of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is RBKBUHSENJCGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-29-22-14-21(15-23(30-2)25(22)31-3)16-24(28)26-17-19-8-10-20(11-9-19)18-27-12-6-4-5-7-13-27/h8-11,14-15H,4-7,12-13,16-18H2,1-3H3,(H,26,28).
What are the key properties of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 426.56 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 60602273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).