N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide

C25H30N4O5 — CID 655975

IUPACN'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
SMILESCc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H30N4O5/c1-17-11-12-26-22(13-17)28-23(30)9-10-25(32)29(15-24(31)27-18-5-3-2-4-6-18)19-7-8-20-21(14-19)34-16-33-20/h7-8,11-14,18H,2-6,9-10,15-16H2,1H3,(H,27,31)(H,26,28,30)
InChIKeyQGLSEGMOXZJFAC-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.32
Rot. Bonds8

About N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide

N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide (PubChem CID 655975) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
PubChem CID655975
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
SMILESCc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H30N4O5/c1-17-11-12-26-22(13-17)28-23(30)9-10-25(32)29(15-24(31)27-18-5-3-2-4-6-18)19-7-8-20-21(14-19)34-16-33-20/h7-8,11-14,18H,2-6,9-10,15-16H2,1H3,(H,27,31)(H,26,28,30)
InChIKeyQGLSEGMOXZJFAC-UHFFFAOYSA-N
XLogP3.32
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide (CID 655975) is N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide is Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The InChIKey is QGLSEGMOXZJFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-17-11-12-26-22(13-17)28-23(30)9-10-25(32)29(15-24(31)27-18-5-3-2-4-6-18)19-7-8-20-21(14-19)34-16-33-20/h7-8,11-14,18H,2-6,9-10,15-16H2,1H3,(H,27,31)(H,26,28,30).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide has a molecular weight of 466.54 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide is sourced from PubChem (CID 655975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).