6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide

C22H28N4O2 — CID 72913280

IUPAC6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide
SMILESCN(C)CC1COCCN(C(=O)Nc2ccc(/C=C/c3ccccn3)cc2)C1
InChIInChI=1S/C22H28N4O2/c1-25(2)15-19-16-26(13-14-28-17-19)22(27)24-21-10-7-18(8-11-21)6-9-20-5-3-4-12-23-20/h3-12,19H,13-17H2,1-2H3,(H,24,27)/b9-6+
InChIKeyCMPNFVJQSXBWEI-RMKNXTFCSA-N
MW380.49 g/mol
LogP3.29
Rot. Bonds5

About 6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide

6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide (PubChem CID 72913280) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide
PubChem CID72913280
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide
SMILESCN(C)CC1COCCN(C(=O)Nc2ccc(/C=C/c3ccccn3)cc2)C1
InChIInChI=1S/C22H28N4O2/c1-25(2)15-19-16-26(13-14-28-17-19)22(27)24-21-10-7-18(8-11-21)6-9-20-5-3-4-12-23-20/h3-12,19H,13-17H2,1-2H3,(H,24,27)/b9-6+
InChIKeyCMPNFVJQSXBWEI-RMKNXTFCSA-N
XLogP3.29
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid
CID 154910507
(6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide
CID 125179098
1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea
CID 118762287
6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide
CID 121499248
(5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid
CID 154907358
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone
CID 91794608
(6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97273126
(6R)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97273127
(3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone
CID 124749226
1-[4-(2-pyridin-2-ylethenyl)phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 171135029
(6R)-6-hydroxy-N-[4-(2-pyridin-2-ylethylsulfanyl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97279180
pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124961736

Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of 6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide (CID 72913280) is 6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for 6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for 6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide is CN(C)CC1COCCN(C(=O)Nc2ccc(/C=C/c3ccccn3)cc2)C1.
What is the InChIKey of 6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide?
The InChIKey is CMPNFVJQSXBWEI-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-25(2)15-19-16-26(13-14-28-17-19)22(27)24-21-10-7-18(8-11-21)6-9-20-5-3-4-12-23-20/h3-12,19H,13-17H2,1-2H3,(H,24,27)/b9-6+.
What are the key properties of 6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide?
6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 72913280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).