N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide

C26H28N4O3 — CID 3206102

IUPACN-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1
InChIInChI=1S/C26H28N4O3/c1-33-22-14-12-19(13-15-22)24(25(31)29-20-8-3-2-4-9-20)30(21-10-7-16-27-18-21)26(32)23-11-5-6-17-28-23/h5-7,10-18,20,24H,2-4,8-9H2,1H3,(H,29,31)
InChIKeyFXXZQTPWJPUEAX-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.32
Rot. Bonds7

About N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide

N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide (PubChem CID 3206102) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide
PubChem CID3206102
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC NameN-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1
InChIInChI=1S/C26H28N4O3/c1-33-22-14-12-19(13-15-22)24(25(31)29-20-8-3-2-4-9-20)30(21-10-7-16-27-18-21)26(32)23-11-5-6-17-28-23/h5-7,10-18,20,24H,2-4,8-9H2,1H3,(H,29,31)
InChIKeyFXXZQTPWJPUEAX-UHFFFAOYSA-N
XLogP4.32
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide (CID 3206102) is N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide?
The InChIKey is FXXZQTPWJPUEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-33-22-14-12-19(13-15-22)24(25(31)29-20-8-3-2-4-9-20)30(21-10-7-16-27-18-21)26(32)23-11-5-6-17-28-23/h5-7,10-18,20,24H,2-4,8-9H2,1H3,(H,29,31).
What are the key properties of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide?
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide is sourced from PubChem (CID 3206102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).