4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide

C27H36N2O2 — CID 133161396

IUPAC4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
SMILESCCC1(CC)CC(NC(=O)c2ccc(CN3CCCCCC3)cc2)c2ccccc2O1
InChIInChI=1S/C27H36N2O2/c1-3-27(4-2)19-24(23-11-7-8-12-25(23)31-27)28-26(30)22-15-13-21(14-16-22)20-29-17-9-5-6-10-18-29/h7-8,11-16,24H,3-6,9-10,17-20H2,1-2H3,(H,28,30)
InChIKeyOSQWEGYHQRAHQD-UHFFFAOYSA-N
MW420.60 g/mol
LogP5.88
Rot. Bonds6

About 4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide

4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide (PubChem CID 133161396) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
PubChem CID133161396
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
SMILESCCC1(CC)CC(NC(=O)c2ccc(CN3CCCCCC3)cc2)c2ccccc2O1
InChIInChI=1S/C27H36N2O2/c1-3-27(4-2)19-24(23-11-7-8-12-25(23)31-27)28-26(30)22-15-13-21(14-16-22)20-29-17-9-5-6-10-18-29/h7-8,11-16,24H,3-6,9-10,17-20H2,1-2H3,(H,28,30)
InChIKeyOSQWEGYHQRAHQD-UHFFFAOYSA-N
XLogP5.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 133235478
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133209996
1-[(4-chlorophenyl)methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 133187450
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide
CID 100732298
4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 100518184
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 100665145
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
CID 94023381
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 100761272
3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133187817
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)cyclohexanecarboxamide
CID 133256868
4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 94013930
(3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 125064652

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide (CID 133161396) is 4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide is CCC1(CC)CC(NC(=O)c2ccc(CN3CCCCCC3)cc2)c2ccccc2O1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide?
The InChIKey is OSQWEGYHQRAHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-3-27(4-2)19-24(23-11-7-8-12-25(23)31-27)28-26(30)22-15-13-21(14-16-22)20-29-17-9-5-6-10-18-29/h7-8,11-16,24H,3-6,9-10,17-20H2,1-2H3,(H,28,30).
What are the key properties of 4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide?
4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide has a molecular weight of 420.60 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide is sourced from PubChem (CID 133161396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).