4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide

C14H17N5O3 — CID 78818906

IUPAC4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C14H17N5O3/c1-2-16-14(20)18-7-5-17(6-8-18)13-4-3-12(19(21)22)9-11(13)10-15/h3-4,9H,2,5-8H2,1H3,(H,16,20)
InChIKeyBLHUCYHVXBKJDD-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.32
Rot. Bonds3

About 4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide

4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide (PubChem CID 78818906) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide
PubChem CID78818906
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C14H17N5O3/c1-2-16-14(20)18-7-5-17(6-8-18)13-4-3-12(19(21)22)9-11(13)10-15/h3-4,9H,2,5-8H2,1H3,(H,16,20)
InChIKeyBLHUCYHVXBKJDD-UHFFFAOYSA-N
XLogP1.32
TPSA102.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772551
N-ethyl-4-[4-(methylcarbamoyl)-2-nitrophenyl]piperazine-1-carboxamide
CID 133367068
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196
2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
CID 78916249
5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile
CID 7761304
2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772537
5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772561
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 36724756
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide (CID 78818906) is 4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1.
What is the InChIKey of 4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide?
The InChIKey is BLHUCYHVXBKJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-2-16-14(20)18-7-5-17(6-8-18)13-4-3-12(19(21)22)9-11(13)10-15/h3-4,9H,2,5-8H2,1H3,(H,16,20).
What are the key properties of 4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide?
4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide has a molecular weight of 303.32 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 78818906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).