4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide

C34H44ClN4OP — CID 134567319

IUPAC4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide
SMILES[H]/N=C(\c1ccc(N2C(C)CC(PC)CC2CCC)cc1)c1cc(C(=O)NC(c2ccccc2Cl)C(C)C)ccc1N
InChIInChI=1S/C34H44ClN4OP/c1-6-9-26-20-27(41-5)18-22(4)39(26)25-15-12-23(13-16-25)32(37)29-19-24(14-17-31(29)36)34(40)38-33(21(2)3)28-10-7-8-11-30(28)35/h7-8,10-17,19,21-22,26-27,33,37,41H,6,9,18,20,36H2,1-5H3,(H,38,40)/b37-32+
InChIKeyCUQDEECHTGAZJX-BQNXFWFHSA-N
MW591.18 g/mol
LogP8.30
Rot. Bonds10

About 4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide

4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide (PubChem CID 134567319) has the molecular formula C34H44ClN4OP and a molecular weight of 591.18 g/mol. Its IUPAC name is 4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide
PubChem CID134567319
Molecular FormulaC34H44ClN4OP
Molecular Weight591.18 g/mol
Exact Mass590.29
IUPAC Name4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide
SMILES[H]/N=C(\c1ccc(N2C(C)CC(PC)CC2CCC)cc1)c1cc(C(=O)NC(c2ccccc2Cl)C(C)C)ccc1N
InChIInChI=1S/C34H44ClN4OP/c1-6-9-26-20-27(41-5)18-22(4)39(26)25-15-12-23(13-16-25)32(37)29-19-24(14-17-31(29)36)34(40)38-33(21(2)3)28-10-7-8-11-30(28)35/h7-8,10-17,19,21-22,26-27,33,37,41H,6,9,18,20,36H2,1-5H3,(H,38,40)/b37-32+
InChIKeyCUQDEECHTGAZJX-BQNXFWFHSA-N
XLogP8.30
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.18
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide
CID 144602657
4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide
CID 123291567
4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 144602636
2-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]acetamide;hydrochloride
CID 119327061
4-amino-N-(5-benzyl-1-methylpiperidin-3-yl)-3-(pyridine-4-carboximidoyl)benzamide
CID 88875593
4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide
CID 134567297
4-amino-3-bromo-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81379045
N-[1-(2-chlorophenyl)-2-methylpropyl]-3-ethylsulfanylpropanamide
CID 86954292
4-amino-3-ethanimidoyl-N-(1-phenylpropyl)benzamide
CID 134567049
4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567109
4-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chlorobenzamide
CID 81396694
4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567100

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide?
The IUPAC name of 4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide (CID 134567319) is 4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide.
What is the SMILES notation for 4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide?
The canonical SMILES for 4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide is [H]/N=C(\c1ccc(N2C(C)CC(PC)CC2CCC)cc1)c1cc(C(=O)NC(c2ccccc2Cl)C(C)C)ccc1N.
What is the InChIKey of 4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide?
The InChIKey is CUQDEECHTGAZJX-BQNXFWFHSA-N. The full InChI is InChI=1S/C34H44ClN4OP/c1-6-9-26-20-27(41-5)18-22(4)39(26)25-15-12-23(13-16-25)32(37)29-19-24(14-17-31(29)36)34(40)38-33(21(2)3)28-10-7-8-11-30(28)35/h7-8,10-17,19,21-22,26-27,33,37,41H,6,9,18,20,36H2,1-5H3,(H,38,40)/b37-32+.
What are the key properties of 4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide?
4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide has a molecular weight of 591.18 g/mol, XLogP of 8.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide is sourced from PubChem (CID 134567319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).