9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

C20H28ClN3O3 — CID 120993785

IUPAC9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
SMILESCl.NC1C2CCCC1CC(C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C1CC1)C2
InChIInChI=1S/C20H27N3O3.ClH/c21-19-14-2-1-3-15(19)11-16(10-14)20(24)22(17-8-9-17)12-13-4-6-18(7-5-13)23(25)26;/h4-7,14-17,19H,1-3,8-12,21H2;1H
InChIKeyVXGJRKIHFSAMTQ-UHFFFAOYSA-N
MW393.92 g/mol
LogP3.66
Rot. Bonds5

About 9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (PubChem CID 120993785) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is 9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
PubChem CID120993785
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
SMILESCl.NC1C2CCCC1CC(C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C1CC1)C2
InChIInChI=1S/C20H27N3O3.ClH/c21-19-14-2-1-3-15(19)11-16(10-14)20(24)22(17-8-9-17)12-13-4-6-18(7-5-13)23(25)26;/h4-7,14-17,19H,1-3,8-12,21H2;1H
InChIKeyVXGJRKIHFSAMTQ-UHFFFAOYSA-N
XLogP3.66
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

9-amino-N-[(4-carbamoylphenyl)methyl]-N-cyclopropylbicyclo[3.3.1]nonane-3-carboxamide
CID 120985111
2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120977540
9-amino-N-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120992814
(2R)-2-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]propanamide
CID 99704867
9-amino-N-cyclopropyl-N-propylbicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120989098
9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985593
9-amino-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985463
3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065850
5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid
CID 120690672
9-amino-N-methyl-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120983706
9-amino-N-cyclopropyl-N-prop-2-enylbicyclo[3.3.1]nonane-3-carboxamide
CID 120993976
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 7505892

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The IUPAC name of 9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (CID 120993785) is 9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.
What is the SMILES notation for 9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The canonical SMILES for 9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is Cl.NC1C2CCCC1CC(C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C1CC1)C2.
What is the InChIKey of 9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The InChIKey is VXGJRKIHFSAMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.ClH/c21-19-14-2-1-3-15(19)11-16(10-14)20(24)22(17-8-9-17)12-13-4-6-18(7-5-13)23(25)26;/h4-7,14-17,19H,1-3,8-12,21H2;1H.
What are the key properties of 9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is sourced from PubChem (CID 120993785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).