pyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride

C16H29Cl2N3O2 — CID 3027934

IUPACpyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride
SMILESCCCCCCCN(CN(C)C)C(=O)Oc1cccnc1.Cl.Cl
InChIInChI=1S/C16H27N3O2.2ClH/c1-4-5-6-7-8-12-19(14-18(2)3)16(20)21-15-10-9-11-17-13-15;;/h9-11,13H,4-8,12,14H2,1-3H3;2*1H
InChIKeyNFCOBLWOJYCXQX-UHFFFAOYSA-N
MW366.33 g/mol
LogP4.22
Rot. Bonds9

About pyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride

pyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride (PubChem CID 3027934) has the molecular formula C16H29Cl2N3O2 and a molecular weight of 366.33 g/mol. Its IUPAC name is pyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride.

Molecular Properties

Compound Namepyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride
PubChem CID3027934
Molecular FormulaC16H29Cl2N3O2
Molecular Weight366.33 g/mol
Exact Mass365.16
IUPAC Namepyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride
SMILESCCCCCCCN(CN(C)C)C(=O)Oc1cccnc1.Cl.Cl
InChIInChI=1S/C16H27N3O2.2ClH/c1-4-5-6-7-8-12-19(14-18(2)3)16(20)21-15-10-9-11-17-13-15;;/h9-11,13H,4-8,12,14H2,1-3H3;2*1H
InChIKeyNFCOBLWOJYCXQX-UHFFFAOYSA-N
XLogP4.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butane;pyridin-3-yl carbamate
CID 69137647
pyridin-3-yl N-[(dimethylamino)methyl]-N-(2-methylphenyl)carbamate
CID 3027952
heptyl pyridine-3-carboxylate
CID 531638
3-octadecoxypyridine
CID 175800212
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
N-butyl-N-propylpyridine-3-carboxamide
CID 71107257
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
pyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate
CID 3014184
N-[2-[octyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]pyridine-3-carboxamide
CID 42778869
phenyl N-butyl-N-methylcarbamate
CID 564973
pyridin-3-ylmethyl 5-hexylsulfanylpentanoate
CID 91724056
1-pyridin-3-yldecan-2-one
CID 62621024

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride?
The IUPAC name of pyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride (CID 3027934) is pyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride.
What is the SMILES notation for pyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride?
The canonical SMILES for pyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride is CCCCCCCN(CN(C)C)C(=O)Oc1cccnc1.Cl.Cl.
What is the InChIKey of pyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride?
The InChIKey is NFCOBLWOJYCXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.2ClH/c1-4-5-6-7-8-12-19(14-18(2)3)16(20)21-15-10-9-11-17-13-15;;/h9-11,13H,4-8,12,14H2,1-3H3;2*1H.
What are the key properties of pyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride?
pyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride has a molecular weight of 366.33 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl N-[(dimethylamino)methyl]-N-heptylcarbamate;dihydrochloride is sourced from PubChem (CID 3027934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).