N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

C20H24N6O2 — CID 111913419

IUPACN-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C20H24N6O2/c1-21-20(24-11-10-23-19(28)15-6-5-9-22-13-15)25-16-12-18(27)26(14-16)17-7-3-2-4-8-17/h2-9,13,16H,10-12,14H2,1H3,(H,23,28)(H2,21,24,25)
InChIKeyLDXVGHFQKOUMOT-UHFFFAOYSA-N
MW380.45 g/mol
LogP0.78
Rot. Bonds6

About N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111913419) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID111913419
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC NameN-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C20H24N6O2/c1-21-20(24-11-10-23-19(28)15-6-5-9-22-13-15)25-16-12-18(27)26(14-16)17-7-3-2-4-8-17/h2-9,13,16H,10-12,14H2,1H3,(H,23,28)(H2,21,24,25)
InChIKeyLDXVGHFQKOUMOT-UHFFFAOYSA-N
XLogP0.78
TPSA98.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]propanamide
CID 111913379
2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111913285
1-(2-ethoxyethyl)-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913115
N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111925431
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913660
N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111925430
2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111913380
methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate
CID 111913371
N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111912872
N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 109459126
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913287
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111912640

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 111913419) is N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is C/N=C(\NCCNC(=O)c1cccnc1)NC1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is LDXVGHFQKOUMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-21-20(24-11-10-23-19(28)15-6-5-9-22-13-15)25-16-12-18(27)26(14-16)17-7-3-2-4-8-17/h2-9,13,16H,10-12,14H2,1H3,(H,23,28)(H2,21,24,25).
What are the key properties of N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111913419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).