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

C17H26ClN3O4 — CID 119620212

IUPACN-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
SMILESCOc1cc(C(=O)NCCNC2CCCCCC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H25N3O4.ClH/c1-24-16-12-13(8-9-15(16)20(22)23)17(21)19-11-10-18-14-6-4-2-3-5-7-14;/h8-9,12,14,18H,2-7,10-11H2,1H3,(H,19,21);1H
InChIKeyGZXSNTXIJFFRBC-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.07
Rot. Bonds7

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

N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride (PubChem CID 119620212) has the molecular formula C17H26ClN3O4 and a molecular weight of 371.87 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
PubChem CID119620212
Molecular FormulaC17H26ClN3O4
Molecular Weight371.87 g/mol
Exact Mass371.16
IUPAC NameN-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
SMILESCOc1cc(C(=O)NCCNC2CCCCCC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H25N3O4.ClH/c1-24-16-12-13(8-9-15(16)20(22)23)17(21)19-11-10-18-14-6-4-2-3-5-7-14;/h8-9,12,14,18H,2-7,10-11H2,1H3,(H,19,21);1H
InChIKeyGZXSNTXIJFFRBC-UHFFFAOYSA-N
XLogP3.07
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 119620943
4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621228
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-propan-2-yloxybenzamide;hydrochloride
CID 119620952
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512053
3-methoxy-4-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 115736888
N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621295
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
CID 104783553
4-(2-amino-2-oxoethoxy)-N-[2-(cycloheptylamino)ethyl]-3-methoxybenzamide
CID 119619542
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide
CID 103800936

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride (CID 119620212) is N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride is COc1cc(C(=O)NCCNC2CCCCCC2)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride?
The InChIKey is GZXSNTXIJFFRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4.ClH/c1-24-16-12-13(8-9-15(16)20(22)23)17(21)19-11-10-18-14-6-4-2-3-5-7-14;/h8-9,12,14,18H,2-7,10-11H2,1H3,(H,19,21);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride has a molecular weight of 371.87 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119620212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).