N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide

C23H32N4O4 — CID 42264810

IUPACN-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)NC[C@H](c2cccn2C)N2CCCCCC2)c1
InChIInChI=1S/C23H32N4O4/c1-26-12-8-9-19(26)20(27-13-6-4-5-7-14-27)16-24-22(28)23(29)25-18-15-17(30-2)10-11-21(18)31-3/h8-12,15,20H,4-7,13-14,16H2,1-3H3,(H,24,28)(H,25,29)/t20-/m1/s1
InChIKeyZZCKKWDGYJXISB-HXUWFJFHSA-N
MW428.53 g/mol
LogP2.71
Rot. Bonds7

About N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide

N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide (PubChem CID 42264810) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide.

Molecular Properties

Compound NameN-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide
PubChem CID42264810
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC NameN-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)NC[C@H](c2cccn2C)N2CCCCCC2)c1
InChIInChI=1S/C23H32N4O4/c1-26-12-8-9-19(26)20(27-13-6-4-5-7-14-27)16-24-22(28)23(29)25-18-15-17(30-2)10-11-21(18)31-3/h8-12,15,20H,4-7,13-14,16H2,1-3H3,(H,24,28)(H,25,29)/t20-/m1/s1
InChIKeyZZCKKWDGYJXISB-HXUWFJFHSA-N
XLogP2.71
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(2,4-dimethoxyphenyl)-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]oxamide
CID 29343773
N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 42264288
2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 42217682
N'-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)oxamide
CID 44995689
N'-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]oxamide
CID 18589257
N'-(2,4-dimethoxyphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948022
N'-(2-methoxyphenyl)-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]oxamide
CID 16802045
N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 29343975
N'-(2-methoxyphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40955890
N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 41234158
N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-4-propan-2-yloxybenzamide
CID 42217496
N'-(2-methoxy-5-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932352

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide?
The IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide (CID 42264810) is N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide.
What is the SMILES notation for N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide?
The canonical SMILES for N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide is COc1ccc(OC)c(NC(=O)C(=O)NC[C@H](c2cccn2C)N2CCCCCC2)c1.
What is the InChIKey of N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide?
The InChIKey is ZZCKKWDGYJXISB-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-26-12-8-9-19(26)20(27-13-6-4-5-7-14-27)16-24-22(28)23(29)25-18-15-17(30-2)10-11-21(18)31-3/h8-12,15,20H,4-7,13-14,16H2,1-3H3,(H,24,28)(H,25,29)/t20-/m1/s1.
What are the key properties of N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide?
N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide has a molecular weight of 428.53 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide is sourced from PubChem (CID 42264810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).