N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide

C21H29N5O5 — CID 90993230

IUPACN-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
SMILESCOc1ccc(N/C(C[N+](=O)[O-])=N/C2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIInChI=1S/C21H29N5O5/c1-31-17-9-7-16(8-10-17)22-19(14-26(29)30)23-18-6-2-3-13-25(21(18)28)15-20(27)24-11-4-5-12-24/h7-10,18H,2-6,11-15H2,1H3,(H,22,23)
InChIKeyKMJLGLYPMVLWMF-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.79
Rot. Bonds7

About N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide

N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide (PubChem CID 90993230) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
PubChem CID90993230
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC NameN-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
SMILESCOc1ccc(N/C(C[N+](=O)[O-])=N/C2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIInChI=1S/C21H29N5O5/c1-31-17-9-7-16(8-10-17)22-19(14-26(29)30)23-18-6-2-3-13-25(21(18)28)15-20(27)24-11-4-5-12-24/h7-10,18H,2-6,11-15H2,1H3,(H,22,23)
InChIKeyKMJLGLYPMVLWMF-UHFFFAOYSA-N
XLogP1.79
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 91936666
N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 91544563
1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690861
3-methoxy-N-[N-(4-methoxyphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 20691018
N-[N-(4-methoxyphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide
CID 20691285
N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]thiophene-3-carboxamide
CID 59970127
1-cyano-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 59969947
N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide
CID 91390411
N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide
CID 91562121
1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690858
(3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 70033140
methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate
CID 90695804

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
The IUPAC name of N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide (CID 90993230) is N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide is COc1ccc(N/C(C[N+](=O)[O-])=N/C2CCCCN(CC(=O)N3CCCC3)C2=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
The InChIKey is KMJLGLYPMVLWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-31-17-9-7-16(8-10-17)22-19(14-26(29)30)23-18-6-2-3-13-25(21(18)28)15-20(27)24-11-4-5-12-24/h7-10,18H,2-6,11-15H2,1H3,(H,22,23).
What are the key properties of N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide has a molecular weight of 431.49 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide is sourced from PubChem (CID 90993230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).