2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine

C19H21N5O3 — CID 111913528

IUPAC2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C19H21N5O3/c1-20-19(21-12-14-6-5-9-17(10-14)24(26)27)22-15-11-18(25)23(13-15)16-7-3-2-4-8-16/h2-10,15H,11-13H2,1H3,(H2,20,21,22)
InChIKeyCRIJKJBYDCEMSS-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.07
Rot. Bonds5

About 2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine

2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111913528) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111913528
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C19H21N5O3/c1-20-19(21-12-14-6-5-9-17(10-14)24(26)27)22-15-11-18(25)23(13-15)16-7-3-2-4-8-16/h2-10,15H,11-13H2,1H3,(H2,20,21,22)
InChIKeyCRIJKJBYDCEMSS-UHFFFAOYSA-N
XLogP2.07
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111912940
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913393
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 110986595
2-methyl-N-[3-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111912893
tert-butyl 3-[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465430
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913144
2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111913637
2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318207
N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111912711
2-(4-nitrophenyl)-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7254984
2-methyl-N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]propanamide
CID 111913379
1-(2-ethoxyethyl)-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913115

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine (CID 111913528) is 2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCc1cccc([N+](=O)[O-])c1)NC1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is CRIJKJBYDCEMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-20-19(21-12-14-6-5-9-17(10-14)24(26)27)22-15-11-18(25)23(13-15)16-7-3-2-4-8-16/h2-10,15H,11-13H2,1H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 367.41 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111913528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).