methyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate

C16H26N4O3 — CID 75514046

IUPACmethyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)NCc1cccc(N(C)C)n1
InChIInChI=1S/C16H26N4O3/c1-20(2)14-9-7-8-13(19-14)12-18-16(22)17-11-6-4-5-10-15(21)23-3/h7-9H,4-6,10-12H2,1-3H3,(H2,17,18,22)
InChIKeyNTABDXSFKYGIRB-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.68
Rot. Bonds9

About methyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate

methyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate (PubChem CID 75514046) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate
PubChem CID75514046
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Namemethyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)NCc1cccc(N(C)C)n1
InChIInChI=1S/C16H26N4O3/c1-20(2)14-9-7-8-13(19-14)12-18-16(22)17-11-6-4-5-10-15(21)23-3/h7-9H,4-6,10-12H2,1-3H3,(H2,17,18,22)
InChIKeyNTABDXSFKYGIRB-UHFFFAOYSA-N
XLogP1.68
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid
CID 122007866
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 75389178
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 71909940
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 75388984
methyl 5-[(4-methoxyphenyl)methylcarbamoylamino]pentanoate
CID 60591566
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-pentylguanidine
CID 109401113
1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]urea
CID 97242533
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 75388974
cis-(1S,3R)-3-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066365
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3,4-diethoxybenzamide
CID 71909889
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 109403995
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-phenylpyrazol-4-yl)urea
CID 75435309

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate?
The IUPAC name of methyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate (CID 75514046) is methyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate.
What is the SMILES notation for methyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate?
The canonical SMILES for methyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate is COC(=O)CCCCCNC(=O)NCc1cccc(N(C)C)n1.
What is the InChIKey of methyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate?
The InChIKey is NTABDXSFKYGIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-20(2)14-9-7-8-13(19-14)12-18-16(22)17-11-6-4-5-10-15(21)23-3/h7-9H,4-6,10-12H2,1-3H3,(H2,17,18,22).
What are the key properties of methyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate?
methyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate has a molecular weight of 322.41 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate is sourced from PubChem (CID 75514046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).