4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide

C19H20N4O5 — CID 110168577

IUPAC4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCNCC(O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N4O5/c20-11-14-1-3-15(4-2-14)19(25)22-10-9-21-12-17(24)13-28-18-7-5-16(6-8-18)23(26)27/h1-8,17,21,24H,9-10,12-13H2,(H,22,25)
InChIKeyGQBWYSIHQWSOLK-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.23
Rot. Bonds10

About 4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide

4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide (PubChem CID 110168577) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide
PubChem CID110168577
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCNCC(O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N4O5/c20-11-14-1-3-15(4-2-14)19(25)22-10-9-21-12-17(24)13-28-18-7-5-16(6-8-18)23(26)27/h1-8,17,21,24H,9-10,12-13H2,(H,22,25)
InChIKeyGQBWYSIHQWSOLK-UHFFFAOYSA-N
XLogP1.23
TPSA137.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide
CID 889930
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482
N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide
CID 47077336
N-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid
CID 110168560
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308633
4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 93381176
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate
CID 59803620
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide?
The IUPAC name of 4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide (CID 110168577) is 4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide?
The canonical SMILES for 4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide is N#Cc1ccc(C(=O)NCCNCC(O)COc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide?
The InChIKey is GQBWYSIHQWSOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c20-11-14-1-3-15(4-2-14)19(25)22-10-9-21-12-17(24)13-28-18-7-5-16(6-8-18)23(26)27/h1-8,17,21,24H,9-10,12-13H2,(H,22,25).
What are the key properties of 4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide?
4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide has a molecular weight of 384.39 g/mol, XLogP of 1.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide is sourced from PubChem (CID 110168577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).