3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide

C18H25N3O3 — CID 119778298

IUPAC3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC1C2CCC(C2)C1C(=O)NCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H25N3O3/c19-17-14-7-6-13(11-14)16(17)18(22)20-10-2-1-3-12-4-8-15(9-5-12)21(23)24/h4-5,8-9,13-14,16-17H,1-3,6-7,10-11,19H2,(H,20,22)
InChIKeyZEQYDLMJZHFEPV-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.41
Rot. Bonds7

About 3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide

3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 119778298) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID119778298
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC1C2CCC(C2)C1C(=O)NCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H25N3O3/c19-17-14-7-6-13(11-14)16(17)18(22)20-10-2-1-3-12-4-8-15(9-5-12)21(23)24/h4-5,8-9,13-14,16-17H,1-3,6-7,10-11,19H2,(H,20,22)
InChIKeyZEQYDLMJZHFEPV-UHFFFAOYSA-N
XLogP2.41
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673532
1-amino-N-[4-(4-nitrophenyl)butyl]cyclopropane-1-carboxamide
CID 119778284
(2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride
CID 120631574
4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119778305
3-amino-N-hex-5-ynylbicyclo[2.2.1]heptane-2-carboxamide
CID 114158982
3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide
CID 120500594
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide
CID 119320506
4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride
CID 119320517
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride
CID 119320505
3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119786388
2-(4-aminophenyl)-N-[4-(4-nitrophenyl)butyl]acetamide;hydrochloride
CID 119778289
3-amino-N-[2-(3,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119752652

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 119778298) is 3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide is NC1C2CCC(C2)C1C(=O)NCCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ZEQYDLMJZHFEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c19-17-14-7-6-13(11-14)16(17)18(22)20-10-2-1-3-12-4-8-15(9-5-12)21(23)24/h4-5,8-9,13-14,16-17H,1-3,6-7,10-11,19H2,(H,20,22).
What are the key properties of 3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide?
3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 119778298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).