N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide

C21H35N5O3 — CID 29343975

IUPACN'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide
SMILESCn1cccc1[C@@H](CNC(=O)C(=O)NCCN1CCOCC1)N1CCCCCC1
InChIInChI=1S/C21H35N5O3/c1-24-9-6-7-18(24)19(26-10-4-2-3-5-11-26)17-23-21(28)20(27)22-8-12-25-13-15-29-16-14-25/h6-7,9,19H,2-5,8,10-17H2,1H3,(H,22,27)(H,23,28)/t19-/m1/s1
InChIKeyOVPQDMYMOBHASY-LJQANCHMSA-N
MW405.54 g/mol
LogP0.51
Rot. Bonds7

About N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide

N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide (PubChem CID 29343975) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide
PubChem CID29343975
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC NameN'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide
SMILESCn1cccc1[C@@H](CNC(=O)C(=O)NCCN1CCOCC1)N1CCCCCC1
InChIInChI=1S/C21H35N5O3/c1-24-9-6-7-18(24)19(26-10-4-2-3-5-11-26)17-23-21(28)20(27)22-8-12-25-13-15-29-16-14-25/h6-7,9,19H,2-5,8,10-17H2,1H3,(H,22,27)(H,23,28)/t19-/m1/s1
InChIKeyOVPQDMYMOBHASY-LJQANCHMSA-N
XLogP0.51
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 50.51
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-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]oxamide
CID 29343782
N-[(2-chlorophenyl)methyl]-N'-[(2R)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]oxamide
CID 29343916
N'-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 30576169
N'-(5-methyl-1,2-oxazol-3-yl)-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]oxamide
CID 29343723
2,4,6-trimethyl-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzamide
CID 29341437
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029813
N'-cyclohexyl-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29344076
N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 16932264
N-(2-morpholin-4-ylethyl)-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 27564085
N'-(2,4-dimethoxyphenyl)-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]oxamide
CID 29343773
N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide
CID 42218388
N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 42264288

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide?
The IUPAC name of N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide (CID 29343975) is N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide.
What is the SMILES notation for N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide?
The canonical SMILES for N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide is Cn1cccc1[C@@H](CNC(=O)C(=O)NCCN1CCOCC1)N1CCCCCC1.
What is the InChIKey of N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide?
The InChIKey is OVPQDMYMOBHASY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-24-9-6-7-18(24)19(26-10-4-2-3-5-11-26)17-23-21(28)20(27)22-8-12-25-13-15-29-16-14-25/h6-7,9,19H,2-5,8,10-17H2,1H3,(H,22,27)(H,23,28)/t19-/m1/s1.
What are the key properties of N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide?
N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide has a molecular weight of 405.54 g/mol, XLogP of 0.51, 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-morpholin-4-ylethyl)oxamide is sourced from PubChem (CID 29343975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).