N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide

C22H27ClN4O4 — CID 112763889

IUPACN-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCN(CC)C(CNC(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1Cl
InChIInChI=1S/C22H27ClN4O4/c1-4-26(5-2)20(18-11-6-7-12-19(18)23)14-24-21(28)15(3)25-22(29)16-9-8-10-17(13-16)27(30)31/h6-13,15,20H,4-5,14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyKVISFCGVZOJPRL-UHFFFAOYSA-N
MW446.94 g/mol
LogP3.57
Rot. Bonds10

About N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 112763889) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID112763889
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC NameN-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCN(CC)C(CNC(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1Cl
InChIInChI=1S/C22H27ClN4O4/c1-4-26(5-2)20(18-11-6-7-12-19(18)23)14-24-21(28)15(3)25-22(29)16-9-8-10-17(13-16)27(30)31/h6-13,15,20H,4-5,14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyKVISFCGVZOJPRL-UHFFFAOYSA-N
XLogP3.57
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-nitrobenzamide
CID 8782247
N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 46521821
3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
CID 47106862
3-chloro-N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]benzamide
CID 18280256
N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119525599
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
N-[1-[2-(3-chlorophenyl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78792128
4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide
CID 39521017
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 41143393
3-amino-N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methylbutanamide;dihydrochloride
CID 120502499
N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 8926951
3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide
CID 85487705

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 112763889) is N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide is CCN(CC)C(CNC(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1Cl.
What is the InChIKey of N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is KVISFCGVZOJPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-4-26(5-2)20(18-11-6-7-12-19(18)23)14-24-21(28)15(3)25-22(29)16-9-8-10-17(13-16)27(30)31/h6-13,15,20H,4-5,14H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 446.94 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 112763889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).