3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride

C18H28ClN3O2 — CID 119621482

IUPAC3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride
SMILESCNC(=O)c1cccc(C(=O)NCCNC2CCCCCC2)c1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-19-17(22)14-7-6-8-15(13-14)18(23)21-12-11-20-16-9-4-2-3-5-10-16;/h6-8,13,16,20H,2-5,9-12H2,1H3,(H,19,22)(H,21,23);1H
InChIKeyGTEFBUBOOMIWAU-UHFFFAOYSA-N
MW353.89 g/mol
LogP2.51
Rot. Bonds6

About 3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride

3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride (PubChem CID 119621482) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is 3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride
PubChem CID119621482
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride
SMILESCNC(=O)c1cccc(C(=O)NCCNC2CCCCCC2)c1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-19-17(22)14-7-6-8-15(13-14)18(23)21-12-11-20-16-9-4-2-3-5-10-16;/h6-8,13,16,20H,2-5,9-12H2,1H3,(H,19,22)(H,21,23);1H
InChIKeyGTEFBUBOOMIWAU-UHFFFAOYSA-N
XLogP2.51
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621295
N-[2-(cycloheptylamino)ethyl]quinoline-6-carboxamide;dihydrochloride
CID 119620989
N-[2-(cycloheptylamino)ethyl]-2-oxo-1H-pyridine-4-carboxamide;hydrochloride
CID 119619715
3-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-1-N-methylbenzene-1,3-dicarboxamide
CID 97218721
3,4-dichloro-N-[2-(cycloheptylamino)ethyl]benzamide
CID 115280931
N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride
CID 119620981
N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119621057
3-[[2-(cyclohexylamino)acetyl]amino]-N-methylbenzamide
CID 54816300
3-acetamido-N-[2-(cycloheptylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119619954
1-N-methyl-3-N-propylbenzene-1,3-dicarboxamide
CID 69320035
N-[2-(cycloheptylamino)ethyl]-4-iodobenzamide
CID 115306464
N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 119621058

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride?
The IUPAC name of 3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride (CID 119621482) is 3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride.
What is the SMILES notation for 3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride?
The canonical SMILES for 3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride is CNC(=O)c1cccc(C(=O)NCCNC2CCCCCC2)c1.Cl.
What is the InChIKey of 3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride?
The InChIKey is GTEFBUBOOMIWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c1-19-17(22)14-7-6-8-15(13-14)18(23)21-12-11-20-16-9-4-2-3-5-10-16;/h6-8,13,16,20H,2-5,9-12H2,1H3,(H,19,22)(H,21,23);1H.
What are the key properties of 3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride?
3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride is sourced from PubChem (CID 119621482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).