N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide

C19H19N5O4 — CID 71908166

IUPACN-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide
SMILESN#Cc1ccc(NC(Cc2ccccc2)C(=O)NCCC(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O4/c20-12-14-6-7-15(17(11-14)24(27)28)23-16(10-13-4-2-1-3-5-13)19(26)22-9-8-18(21)25/h1-7,11,16,23H,8-10H2,(H2,21,25)(H,22,26)
InChIKeyWWZICPCWWHXPDT-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.48
Rot. Bonds9

About N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide

N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide (PubChem CID 71908166) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide
PubChem CID71908166
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC NameN-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide
SMILESN#Cc1ccc(NC(Cc2ccccc2)C(=O)NCCC(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O4/c20-12-14-6-7-15(17(11-14)24(27)28)23-16(10-13-4-2-1-3-5-13)19(26)22-9-8-18(21)25/h1-7,11,16,23H,8-10H2,(H2,21,25)(H,22,26)
InChIKeyWWZICPCWWHXPDT-UHFFFAOYSA-N
XLogP1.48
TPSA151.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 3697302
2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid
CID 15251690
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410
ethyl 2-(2-nitroanilino)-3-phenylpropanoate
CID 175081818
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
2-(4-cyano-2-nitroanilino)butyl acetate
CID 18509733
[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate
CID 70015782
5-(5-cyano-2-nitroanilino)pentanamide
CID 106239115
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide (CID 71908166) is N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide is N#Cc1ccc(NC(Cc2ccccc2)C(=O)NCCC(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide?
The InChIKey is WWZICPCWWHXPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c20-12-14-6-7-15(17(11-14)24(27)28)23-16(10-13-4-2-1-3-5-13)19(26)22-9-8-18(21)25/h1-7,11,16,23H,8-10H2,(H2,21,25)(H,22,26).
What are the key properties of N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide?
N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide has a molecular weight of 381.39 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide is sourced from PubChem (CID 71908166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).