methyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate

C19H30N4O3 — CID 111254797

IUPACmethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCCCn1c(C)cccc1=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H30N4O3/c1-15-7-6-8-17(24)23(15)12-5-4-11-21-19(20-2)22-13-9-16(10-14-22)18(25)26-3/h6-8,16H,4-5,9-14H2,1-3H3,(H,20,21)
InChIKeyQMURVWOCULVFRA-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.40
Rot. Bonds6

About methyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254797) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111254797
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Namemethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCCCn1c(C)cccc1=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H30N4O3/c1-15-7-6-8-17(24)23(15)12-5-4-11-21-19(20-2)22-13-9-16(10-14-22)18(25)26-3/h6-8,16H,4-5,9-14H2,1-3H3,(H,20,21)
InChIKeyQMURVWOCULVFRA-UHFFFAOYSA-N
XLogP1.40
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate (CID 111254797) is methyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCCCCn1c(C)cccc1=O)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is QMURVWOCULVFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-15-7-6-8-17(24)23(15)12-5-4-11-21-19(20-2)22-13-9-16(10-14-22)18(25)26-3/h6-8,16H,4-5,9-14H2,1-3H3,(H,20,21).
What are the key properties of methyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).