N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride

C26H46Cl2N4O3 — CID 18531948

IUPACN-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride
SMILESCCN(CC)CCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1cccnc1.Cl.Cl.O
InChIInChI=1S/C26H42N4O2.2ClH.H2O/c1-3-28(4-2)18-19-29(26(32)22-12-11-17-27-20-22)21-25(31)30(23-13-7-5-8-14-23)24-15-9-6-10-16-24;;;/h11-12,17,20,23-24H,3-10,13-16,18-19,21H2,1-2H3;2*1H;1H2
InChIKeyOYRVNOODUDIVRC-UHFFFAOYSA-N
MW533.59 g/mol
LogP4.38
Rot. Bonds10

About N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride

N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride (PubChem CID 18531948) has the molecular formula C26H46Cl2N4O3 and a molecular weight of 533.59 g/mol. Its IUPAC name is N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride.

Molecular Properties

Compound NameN-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride
PubChem CID18531948
Molecular FormulaC26H46Cl2N4O3
Molecular Weight533.59 g/mol
Exact Mass532.29
IUPAC NameN-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride
SMILESCCN(CC)CCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1cccnc1.Cl.Cl.O
InChIInChI=1S/C26H42N4O2.2ClH.H2O/c1-3-28(4-2)18-19-29(26(32)22-12-11-17-27-20-22)21-25(31)30(23-13-7-5-8-14-23)24-15-9-6-10-16-24;;;/h11-12,17,20,23-24H,3-10,13-16,18-19,21H2,1-2H3;2*1H;1H2
InChIKeyOYRVNOODUDIVRC-UHFFFAOYSA-N
XLogP4.38
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride?
The IUPAC name of N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride (CID 18531948) is N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride.
What is the SMILES notation for N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride?
The canonical SMILES for N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride is CCN(CC)CCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1cccnc1.Cl.Cl.O.
What is the InChIKey of N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride?
The InChIKey is OYRVNOODUDIVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O2.2ClH.H2O/c1-3-28(4-2)18-19-29(26(32)22-12-11-17-27-20-22)21-25(31)30(23-13-7-5-8-14-23)24-15-9-6-10-16-24;;;/h11-12,17,20,23-24H,3-10,13-16,18-19,21H2,1-2H3;2*1H;1H2.
What are the key properties of N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride?
N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride has a molecular weight of 533.59 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride is sourced from PubChem (CID 18531948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).