N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide

C21H23N5O4 — CID 56515821

IUPACN'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCCNc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H23N5O4/c22-13-6-16-25(17-7-2-1-3-8-17)21(28)12-11-20(27)24-15-14-23-18-9-4-5-10-19(18)26(29)30/h1-5,7-10,23H,6,11-12,14-16H2,(H,24,27)
InChIKeyLOFYDNMPANQQKQ-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.85
Rot. Bonds11

About N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide (PubChem CID 56515821) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide
PubChem CID56515821
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC NameN'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCCNc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H23N5O4/c22-13-6-16-25(17-7-2-1-3-8-17)21(28)12-11-20(27)24-15-14-23-18-9-4-5-10-19(18)26(29)30/h1-5,7-10,23H,6,11-12,14-16H2,(H,24,27)
InChIKeyLOFYDNMPANQQKQ-UHFFFAOYSA-N
XLogP2.85
TPSA128.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide
CID 56506344
N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
CID 56538942
N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide
CID 56506481
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide
CID 46634740
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide
CID 11381305
N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516643
4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide
CID 26420439
N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
CID 56513603

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide (CID 56515821) is N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)NCCNc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide?
The InChIKey is LOFYDNMPANQQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c22-13-6-16-25(17-7-2-1-3-8-17)21(28)12-11-20(27)24-15-14-23-18-9-4-5-10-19(18)26(29)30/h1-5,7-10,23H,6,11-12,14-16H2,(H,24,27).
What are the key properties of N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide has a molecular weight of 409.45 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56515821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).