N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide

C26H31ClN2O6 — CID 42466726

IUPACN-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
SMILESC=C(Cl)COc1cc(CN(C(=O)c2cc(OC)cc(OC)c2)[C@H]2CCCCNC2=O)ccc1OC
InChIInChI=1S/C26H31ClN2O6/c1-17(27)16-35-24-11-18(8-9-23(24)34-4)15-29(22-7-5-6-10-28-25(22)30)26(31)19-12-20(32-2)14-21(13-19)33-3/h8-9,11-14,22H,1,5-7,10,15-16H2,2-4H3,(H,28,30)/t22-/m0/s1
InChIKeyRPGGTJMFBLNDPG-QFIPXVFZSA-N
MW503.00 g/mol
LogP4.15
Rot. Bonds10

About N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide

N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide (PubChem CID 42466726) has the molecular formula C26H31ClN2O6 and a molecular weight of 503.00 g/mol. Its IUPAC name is N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide.

Molecular Properties

Compound NameN-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
PubChem CID42466726
Molecular FormulaC26H31ClN2O6
Molecular Weight503.00 g/mol
Exact Mass502.19
IUPAC NameN-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
SMILESC=C(Cl)COc1cc(CN(C(=O)c2cc(OC)cc(OC)c2)[C@H]2CCCCNC2=O)ccc1OC
InChIInChI=1S/C26H31ClN2O6/c1-17(27)16-35-24-11-18(8-9-23(24)34-4)15-29(22-7-5-6-10-28-25(22)30)26(31)19-12-20(32-2)14-21(13-19)33-3/h8-9,11-14,22H,1,5-7,10,15-16H2,2-4H3,(H,28,30)/t22-/m0/s1
InChIKeyRPGGTJMFBLNDPG-QFIPXVFZSA-N
XLogP4.15
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
CID 26346233
2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 42484281
N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide
CID 42699373
2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 45225585
3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea
CID 42702110
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-methoxybenzamide
CID 22778466
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 45194158
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide
CID 42278052
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
CID 45189926
3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 42484368
2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
CID 90873334
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-propoxybenzamide
CID 22783057

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The IUPAC name of N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide (CID 42466726) is N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide.
What is the SMILES notation for N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The canonical SMILES for N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide is C=C(Cl)COc1cc(CN(C(=O)c2cc(OC)cc(OC)c2)[C@H]2CCCCNC2=O)ccc1OC.
What is the InChIKey of N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The InChIKey is RPGGTJMFBLNDPG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31ClN2O6/c1-17(27)16-35-24-11-18(8-9-23(24)34-4)15-29(22-7-5-6-10-28-25(22)30)26(31)19-12-20(32-2)14-21(13-19)33-3/h8-9,11-14,22H,1,5-7,10,15-16H2,2-4H3,(H,28,30)/t22-/m0/s1.
What are the key properties of N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide?
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide has a molecular weight of 503.00 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide is sourced from PubChem (CID 42466726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).