N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide

C26H31N5O2 — CID 58001196

IUPACN-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide
SMILESCN(C)CCN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C26H31N5O2/c1-30(2)16-17-31(26(33)28-18-20-8-4-3-5-9-20)19-21-12-14-22(15-13-21)25(32)29-24-11-7-6-10-23(24)27/h3-15H,16-19,27H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyQLKWZRZWCCBQEQ-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.79
Rot. Bonds9

About N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide (PubChem CID 58001196) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide
PubChem CID58001196
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide
SMILESCN(C)CCN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C26H31N5O2/c1-30(2)16-17-31(26(33)28-18-20-8-4-3-5-9-20)19-21-12-14-22(15-13-21)25(32)29-24-11-7-6-10-23(24)27/h3-15H,16-19,27H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyQLKWZRZWCCBQEQ-UHFFFAOYSA-N
XLogP3.79
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-(2-aminophenyl)-4-N-benzyl-4-N-(2-hydroxyethyl)benzene-1,4-dicarboxamide
CID 25052283
N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
N-(2-aminophenyl)-5-[[2-(dimethylamino)ethyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carboxamide
CID 59224948
methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
CID 58001300
N-(2-aminophenyl)-4-[[(2-benzamidoacetyl)amino]methyl]benzamide
CID 141261205
4-[(N-acetylanilino)methyl]-N-(2-aminophenyl)benzamide
CID 11417056
N-(2-aminophenyl)-5-[[carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide
CID 145488633
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;pyridine
CID 174424077
N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 67054227
N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide
CID 140544490
N-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide
CID 59225014
1-N-(2-aminophenyl)-4-N-[2-(diethylamino)ethyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 25051606

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide (CID 58001196) is N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide is CN(C)CCN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide?
The InChIKey is QLKWZRZWCCBQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-30(2)16-17-31(26(33)28-18-20-8-4-3-5-9-20)19-21-12-14-22(15-13-21)25(32)29-24-11-7-6-10-23(24)27/h3-15H,16-19,27H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide has a molecular weight of 445.57 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide is sourced from PubChem (CID 58001196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).