N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide

C22H22N4O3 — CID 22646387

IUPACN-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide
SMILESO=C(CCNCc1cccc([N+](=O)[O-])c1)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C22H22N4O3/c27-22(13-14-23-16-17-5-4-8-21(15-17)26(28)29)25-20-11-9-19(10-12-20)24-18-6-2-1-3-7-18/h1-12,15,23-24H,13-14,16H2,(H,25,27)
InChIKeyIUKOJQAFFSJTON-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.46
Rot. Bonds9

About N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide

N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide (PubChem CID 22646387) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide
PubChem CID22646387
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide
SMILESO=C(CCNCc1cccc([N+](=O)[O-])c1)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C22H22N4O3/c27-22(13-14-23-16-17-5-4-8-21(15-17)26(28)29)25-20-11-9-19(10-12-20)24-18-6-2-1-3-7-18/h1-12,15,23-24H,13-14,16H2,(H,25,27)
InChIKeyIUKOJQAFFSJTON-UHFFFAOYSA-N
XLogP4.46
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 60761972
3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide
CID 55773716
2-(benzylamino)-N-(4-nitrophenyl)acetamide
CID 2985655
3-(methylamino)-N-(3-nitrophenyl)propanamide
CID 60716317
2-[methyl-[(3-nitrophenyl)methyl]amino]-N-phenylacetamide
CID 34020532
tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
CID 103700022
N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide
CID 17233528
[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
CID 66880539
2-[(4-nitrophenyl)methylamino]-N-phenylacetamide
CID 60875406
N-(3-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716474
3-(benzylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42695490
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide?
The IUPAC name of N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide (CID 22646387) is N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide.
What is the SMILES notation for N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide?
The canonical SMILES for N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide is O=C(CCNCc1cccc([N+](=O)[O-])c1)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide?
The InChIKey is IUKOJQAFFSJTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-22(13-14-23-16-17-5-4-8-21(15-17)26(28)29)25-20-11-9-19(10-12-20)24-18-6-2-1-3-7-18/h1-12,15,23-24H,13-14,16H2,(H,25,27).
What are the key properties of N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide?
N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide has a molecular weight of 390.44 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide is sourced from PubChem (CID 22646387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).