N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide

C23H29N3O3 — CID 23825297

IUPACN-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN(Cc2ccc3c(c2)OCO3)C2CCC(N)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-16(27)25-20-7-2-17(3-8-20)13-26(21-9-5-19(24)6-10-21)14-18-4-11-22-23(12-18)29-15-28-22/h2-4,7-8,11-12,19,21H,5-6,9-10,13-15,24H2,1H3,(H,25,27)
InChIKeyMWXWKHLCGNOCBW-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.65
Rot. Bonds6

About N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide

N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide (PubChem CID 23825297) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide
PubChem CID23825297
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN(Cc2ccc3c(c2)OCO3)C2CCC(N)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-16(27)25-20-7-2-17(3-8-20)13-26(21-9-5-19(24)6-10-21)14-18-4-11-22-23(12-18)29-15-28-22/h2-4,7-8,11-12,19,21H,5-6,9-10,13-15,24H2,1H3,(H,25,27)
InChIKeyMWXWKHLCGNOCBW-UHFFFAOYSA-N
XLogP3.65
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[(4-aminocyclohexyl)-(cyclohexylmethyl)amino]methyl]phenyl]acetamide
CID 23853695
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine
CID 23769060
ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate
CID 62027413
N-[(4-acetamidophenyl)methyl]-N-(4-aminocyclohexyl)-3,5-difluorobenzamide
CID 23738640
4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide
CID 124743816
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylcyclohexyl)acetamide;hydrochloride
CID 119318289
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608733
3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N-methylbenzamide
CID 51190200
N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide
CID 8746036

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide (CID 23825297) is N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN(Cc2ccc3c(c2)OCO3)C2CCC(N)CC2)cc1.
What is the InChIKey of N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide?
The InChIKey is MWXWKHLCGNOCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16(27)25-20-7-2-17(3-8-20)13-26(21-9-5-19(24)6-10-21)14-18-4-11-22-23(12-18)29-15-28-22/h2-4,7-8,11-12,19,21H,5-6,9-10,13-15,24H2,1H3,(H,25,27).
What are the key properties of N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide?
N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide has a molecular weight of 395.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide is sourced from PubChem (CID 23825297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).