ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate

C19H30N6O3 — CID 111330060

IUPACethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCC(=O)Nc2ccc(C)cn2)CC1
InChIInChI=1S/C19H30N6O3/c1-4-28-19(27)25-11-8-15(9-12-25)23-18(20-3)21-10-7-17(26)24-16-6-5-14(2)13-22-16/h5-6,13,15H,4,7-12H2,1-3H3,(H2,20,21,23)(H,22,24,26)
InChIKeyMJNYXMFPBSVLLO-UHFFFAOYSA-N
MW390.49 g/mol
LogP1.50
Rot. Bonds6

About ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111330060) has the molecular formula C19H30N6O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111330060
Molecular FormulaC19H30N6O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC Nameethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCC(=O)Nc2ccc(C)cn2)CC1
InChIInChI=1S/C19H30N6O3/c1-4-28-19(27)25-11-8-15(9-12-25)23-18(20-3)21-10-7-17(26)24-16-6-5-14(2)13-22-16/h5-6,13,15H,4,7-12H2,1-3H3,(H2,20,21,23)(H,22,24,26)
InChIKeyMJNYXMFPBSVLLO-UHFFFAOYSA-N
XLogP1.50
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111018353
3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110958020
3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111018352
3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111924268
tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466320
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111910768
3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111896653
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
ethyl 4-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327589
ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327294
ethyl 4-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327625
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111330060) is ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCCC(=O)Nc2ccc(C)cn2)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is MJNYXMFPBSVLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O3/c1-4-28-19(27)25-11-8-15(9-12-25)23-18(20-3)21-10-7-17(26)24-16-6-5-14(2)13-22-16/h5-6,13,15H,4,7-12H2,1-3H3,(H2,20,21,23)(H,22,24,26).
What are the key properties of ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111330060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).