methyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate

C17H24N4O4 — CID 112531632

IUPACmethyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2ccnc(CNC(=O)N(C)C)c2)C1
InChIInChI=1S/C17H24N4O4/c1-20(2)17(24)19-10-14-9-12(6-7-18-14)15(22)21-8-4-5-13(11-21)16(23)25-3/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,19,24)
InChIKeySIFYEKLMUDVNCI-UHFFFAOYSA-N
MW348.40 g/mol
LogP0.88
Rot. Bonds4

About methyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate

methyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate (PubChem CID 112531632) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate
PubChem CID112531632
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Namemethyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2ccnc(CNC(=O)N(C)C)c2)C1
InChIInChI=1S/C17H24N4O4/c1-20(2)17(24)19-10-14-9-12(6-7-18-14)15(22)21-8-4-5-13(11-21)16(23)25-3/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,19,24)
InChIKeySIFYEKLMUDVNCI-UHFFFAOYSA-N
XLogP0.88
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]methyl]-1,1-dimethylurea
CID 112531945
N-[[4-(azepane-1-carbonyl)-2-pyridinyl]methyl]acetamide
CID 112530487
methyl 1-[2-[(methoxycarbonylamino)methyl]pyridine-4-carbonyl]piperidine-2-carboxylate
CID 112531565
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
ethyl N-[[4-(piperidine-1-carbonyl)-2-pyridinyl]methyl]carbamate
CID 112530420
methyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate
CID 112530810
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
methyl (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 78919632
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78949048

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate (CID 112531632) is methyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)c2ccnc(CNC(=O)N(C)C)c2)C1.
What is the InChIKey of methyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is SIFYEKLMUDVNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-20(2)17(24)19-10-14-9-12(6-7-18-14)15(22)21-8-4-5-13(11-21)16(23)25-3/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,19,24).
What are the key properties of methyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate?
methyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 112531632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).