N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide

C26H33N3O4 — CID 42278052

IUPACN-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide
SMILESCOc1cc(CN(C(=O)C2CCC2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1
InChIInChI=1S/C26H33N3O4/c1-32-24-17-19(11-12-23(24)33-16-13-21-9-2-4-14-27-21)18-29(26(31)20-7-6-8-20)22-10-3-5-15-28-25(22)30/h2,4,9,11-12,14,17,20,22H,3,5-8,10,13,15-16,18H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeyUPXUHLVMANIKBI-QFIPXVFZSA-N
MW451.57 g/mol
LogP3.51
Rot. Bonds9

About N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide

N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide (PubChem CID 42278052) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide
PubChem CID42278052
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC NameN-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide
SMILESCOc1cc(CN(C(=O)C2CCC2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1
InChIInChI=1S/C26H33N3O4/c1-32-24-17-19(11-12-23(24)33-16-13-21-9-2-4-14-27-21)18-29(26(31)20-7-6-8-20)22-10-3-5-15-28-25(22)30/h2,4,9,11-12,14,17,20,22H,3,5-8,10,13,15-16,18H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeyUPXUHLVMANIKBI-QFIPXVFZSA-N
XLogP3.51
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 42484281
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
CID 45189926
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 45194158
2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 26336442
(2R)-N-cyclopropyl-N-[[4-methoxy-3-(2-pyridin-2-ylethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 42171769
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
N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-2-(5-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 42441172
N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 45237714
N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide
CID 42699373
3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 42484368
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylcyclopentanecarboxamide
CID 9118265
3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea
CID 42702110

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide (CID 42278052) is N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide is COc1cc(CN(C(=O)C2CCC2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1.
What is the InChIKey of N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide?
The InChIKey is UPXUHLVMANIKBI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-32-24-17-19(11-12-23(24)33-16-13-21-9-2-4-14-27-21)18-29(26(31)20-7-6-8-20)22-10-3-5-15-28-25(22)30/h2,4,9,11-12,14,17,20,22H,3,5-8,10,13,15-16,18H2,1H3,(H,28,30)/t22-/m0/s1.
What are the key properties of N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide?
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide has a molecular weight of 451.57 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 42278052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).