4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide

C23H21Cl2N3O3 — CID 70261617

IUPAC4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(NCc2c(Cl)cccc2Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C23H21Cl2N3O3/c1-2-20(15-7-4-3-5-8-15)27-23(29)16-11-12-21(22(13-16)28(30)31)26-14-17-18(24)9-6-10-19(17)25/h3-13,20,26H,2,14H2,1H3,(H,27,29)/t20-/m1/s1
InChIKeyUYXKUMBAWZDVQQ-HXUWFJFHSA-N
MW458.35 g/mol
LogP6.39
Rot. Bonds8

About 4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide

4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide (PubChem CID 70261617) has the molecular formula C23H21Cl2N3O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide
PubChem CID70261617
Molecular FormulaC23H21Cl2N3O3
Molecular Weight458.35 g/mol
Exact Mass457.10
IUPAC Name4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(NCc2c(Cl)cccc2Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C23H21Cl2N3O3/c1-2-20(15-7-4-3-5-8-15)27-23(29)16-11-12-21(22(13-16)28(30)31)26-14-17-18(24)9-6-10-19(17)25/h3-13,20,26H,2,14H2,1H3,(H,27,29)/t20-/m1/s1
InChIKeyUYXKUMBAWZDVQQ-HXUWFJFHSA-N
XLogP6.39
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.35
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chlorophenyl)methylamino]-N-(1-cyclopropylethyl)-3-nitrobenzamide
CID 55385214
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide
CID 110001808
4-chloro-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 99995187
4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 110887436
4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 132652762
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
4-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 61465473
3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 114317991
4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide?
The IUPAC name of 4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide (CID 70261617) is 4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide is CC[C@@H](NC(=O)c1ccc(NCc2c(Cl)cccc2Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide?
The InChIKey is UYXKUMBAWZDVQQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3/c1-2-20(15-7-4-3-5-8-15)27-23(29)16-11-12-21(22(13-16)28(30)31)26-14-17-18(24)9-6-10-19(17)25/h3-13,20,26H,2,14H2,1H3,(H,27,29)/t20-/m1/s1.
What are the key properties of 4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide?
4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide has a molecular weight of 458.35 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methylamino]-3-nitro-N-[(1R)-1-phenylpropyl]benzamide is sourced from PubChem (CID 70261617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).