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

C21H29N5O4 — CID 91936666

IUPACN-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
SMILESCc1ccc(N/C(C[N+](=O)[O-])=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIInChI=1S/C21H29N5O4/c1-16-7-9-17(10-8-16)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)/t18-/m0/s1
InChIKeyCRIYUHDTYBOVIQ-SFHVURJKSA-N
MW415.49 g/mol
LogP2.09
Rot. Bonds6

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

N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide (PubChem CID 91936666) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
PubChem CID91936666
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC NameN-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
SMILESCc1ccc(N/C(C[N+](=O)[O-])=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIInChI=1S/C21H29N5O4/c1-16-7-9-17(10-8-16)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)/t18-/m0/s1
InChIKeyCRIYUHDTYBOVIQ-SFHVURJKSA-N
XLogP2.09
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 90993230
N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 91544563
(3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 70033140
N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide
CID 91390411
1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690861
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-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 59969947
1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690858
4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577991
3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577993
3-methoxy-N-[N-(4-methoxyphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 20691018
1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea
CID 59969705

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
The IUPAC name of N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide (CID 91936666) is N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide.
What is the SMILES notation for N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
The canonical SMILES for N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide is Cc1ccc(N/C(C[N+](=O)[O-])=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
The InChIKey is CRIYUHDTYBOVIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-16-7-9-17(10-8-16)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)/t18-/m0/s1.
What are the key properties of N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide has a molecular weight of 415.49 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide is sourced from PubChem (CID 91936666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).