N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide

C25H26N4O5 — CID 58001118

IUPACN-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide
SMILESCOCCN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H26N4O5/c1-32-13-12-29(25(31)27-19-10-11-22-23(14-19)34-16-33-22)15-17-6-8-18(9-7-17)24(30)28-21-5-3-2-4-20(21)26/h2-11,14H,12-13,15-16,26H2,1H3,(H,27,31)(H,28,30)
InChIKeyITSQRHOBNROLCB-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.93
Rot. Bonds8

About N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide

N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide (PubChem CID 58001118) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide
PubChem CID58001118
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC NameN-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide
SMILESCOCCN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H26N4O5/c1-32-13-12-29(25(31)27-19-10-11-22-23(14-19)34-16-33-22)15-17-6-8-18(9-7-17)24(30)28-21-5-3-2-4-20(21)26/h2-11,14H,12-13,15-16,26H2,1H3,(H,27,31)(H,28,30)
InChIKeyITSQRHOBNROLCB-UHFFFAOYSA-N
XLogP3.93
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methoxyethyl)urea
CID 51324616
methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
CID 58001300
N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide
CID 58000994
3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride
CID 120610684
N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 58000981
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]acetamide
CID 4205237
[(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium
CID 163714222
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5121531
3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea
CID 3843614
N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide
CID 58001196
N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide
CID 58001052

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide (CID 58001118) is N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide is COCCN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide?
The InChIKey is ITSQRHOBNROLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-32-13-12-29(25(31)27-19-10-11-22-23(14-19)34-16-33-22)15-17-6-8-18(9-7-17)24(30)28-21-5-3-2-4-20(21)26/h2-11,14H,12-13,15-16,26H2,1H3,(H,27,31)(H,28,30).
What are the key properties of N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide has a molecular weight of 462.51 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide is sourced from PubChem (CID 58001118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).