N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide

C27H30N4O3 — CID 58000994

IUPACN-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CN(CCCO)C(=O)Nc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C27H30N4O3/c28-24-7-1-2-8-25(24)30-26(33)21-11-9-19(10-12-21)18-31(15-4-16-32)27(34)29-23-14-13-20-5-3-6-22(20)17-23/h1-2,7-14,17,32H,3-6,15-16,18,28H2,(H,29,34)(H,30,33)
InChIKeyUJXBLLUJYSRCOR-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.43
Rot. Bonds8

About N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide

N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide (PubChem CID 58000994) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide
PubChem CID58000994
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CN(CCCO)C(=O)Nc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C27H30N4O3/c28-24-7-1-2-8-25(24)30-26(33)21-11-9-19(10-12-21)18-31(15-4-16-32)27(34)29-23-14-13-20-5-3-6-22(20)17-23/h1-2,7-14,17,32H,3-6,15-16,18,28H2,(H,29,34)(H,30,33)
InChIKeyUJXBLLUJYSRCOR-UHFFFAOYSA-N
XLogP4.43
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
CID 58001300
N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide
CID 58001118
N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide
CID 58001052
N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 58000981
1-[(4-chlorophenyl)methyl]-3-(1,3-dihydro-2-benzofuran-5-yl)-1-(3-hydroxypropyl)urea
CID 72924189
1-N-(2-aminophenyl)-4-N-benzyl-4-N-(2-hydroxyethyl)benzene-1,4-dicarboxamide
CID 25052283
N-(2-aminophenyl)-5-[[(4-cyanophenyl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide
CID 25027313
N-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide
CID 67963590
N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide
CID 67423580
N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide
CID 140544490
tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate
CID 58001163
N-(3-aminopropyl)-N-benzyl-2,3-dihydro-1H-indene-5-carboxamide
CID 120648770

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide (CID 58000994) is N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CN(CCCO)C(=O)Nc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide?
The InChIKey is UJXBLLUJYSRCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c28-24-7-1-2-8-25(24)30-26(33)21-11-9-19(10-12-21)18-31(15-4-16-32)27(34)29-23-14-13-20-5-3-6-22(20)17-23/h1-2,7-14,17,32H,3-6,15-16,18,28H2,(H,29,34)(H,30,33).
What are the key properties of N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide has a molecular weight of 458.56 g/mol, XLogP of 4.43, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide is sourced from PubChem (CID 58000994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).