4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide

C21H23N3O4 — CID 109148941

IUPAC4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
SMILESO=C(NCc1ccncc1)C1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H23N3O4/c25-20(23-12-14-7-9-22-10-8-14)15-1-3-16(4-2-15)21(26)24-17-5-6-18-19(11-17)28-13-27-18/h5-11,15-16H,1-4,12-13H2,(H,23,25)(H,24,26)
InChIKeyWBFZZHQLCVKZDT-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.87
Rot. Bonds5

About 4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide

4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide (PubChem CID 109148941) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
PubChem CID109148941
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
SMILESO=C(NCc1ccncc1)C1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H23N3O4/c25-20(23-12-14-7-9-22-10-8-14)15-1-3-16(4-2-15)21(26)24-17-5-6-18-19(11-17)28-13-27-18/h5-11,15-16H,1-4,12-13H2,(H,23,25)(H,24,26)
InChIKeyWBFZZHQLCVKZDT-UHFFFAOYSA-N
XLogP2.87
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055244
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)acetamide
CID 108999711
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
N-[4-(pyridin-4-ylmethylamino)phenyl]cyclopropanecarboxamide
CID 28660347
N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide
CID 110863226
1-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150450
N-(1,3-benzodioxol-5-yl)-3-pyridin-4-ylpropanamide
CID 110468454
3-amino-N-(1,3-benzodioxol-5-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119668947
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047812
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]cyclopentanecarboxamide
CID 38766641

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide (CID 109148941) is 4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide is O=C(NCc1ccncc1)C1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide?
The InChIKey is WBFZZHQLCVKZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-20(23-12-14-7-9-22-10-8-14)15-1-3-16(4-2-15)21(26)24-17-5-6-18-19(11-17)28-13-27-18/h5-11,15-16H,1-4,12-13H2,(H,23,25)(H,24,26).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide?
4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide has a molecular weight of 381.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 109148941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).