4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride

C16H25ClN4O3 — CID 119621228

IUPAC4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
SMILESCl.Nc1ccc(C(=O)NCCNC2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O3.ClH/c17-14-8-7-12(11-15(14)20(22)23)16(21)19-10-9-18-13-5-3-1-2-4-6-13;/h7-8,11,13,18H,1-6,9-10,17H2,(H,19,21);1H
InChIKeyMPAIPIJNUFFARY-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.64
Rot. Bonds6

About 4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride

4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride (PubChem CID 119621228) has the molecular formula C16H25ClN4O3 and a molecular weight of 356.85 g/mol. Its IUPAC name is 4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
PubChem CID119621228
Molecular FormulaC16H25ClN4O3
Molecular Weight356.85 g/mol
Exact Mass356.16
IUPAC Name4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
SMILESCl.Nc1ccc(C(=O)NCCNC2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O3.ClH/c17-14-8-7-12(11-15(14)20(22)23)16(21)19-10-9-18-13-5-3-1-2-4-6-13;/h7-8,11,13,18H,1-6,9-10,17H2,(H,19,21);1H
InChIKeyMPAIPIJNUFFARY-UHFFFAOYSA-N
XLogP2.64
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-N-cyclopentyl-3-nitrobenzamide
CID 25466600
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 119620943
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119620212
N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621295
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 91645413
N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride
CID 119621424
4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
CID 119619506
4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 62350667
3,4-dichloro-N-[2-(cycloheptylamino)ethyl]benzamide
CID 115280931

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride?
The IUPAC name of 4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride (CID 119621228) is 4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride is Cl.Nc1ccc(C(=O)NCCNC2CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride?
The InChIKey is MPAIPIJNUFFARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.ClH/c17-14-8-7-12(11-15(14)20(22)23)16(21)19-10-9-18-13-5-3-1-2-4-6-13;/h7-8,11,13,18H,1-6,9-10,17H2,(H,19,21);1H.
What are the key properties of 4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride?
4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119621228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).