N-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride

C21H30ClN3O3 — CID 119620286

IUPACN-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride
SMILESCl.O=C1CC(Cc2ccc(C(=O)NCCNC3CCCCCC3)cc2)C(=O)N1
InChIInChI=1S/C21H29N3O3.ClH/c25-19-14-17(21(27)24-19)13-15-7-9-16(10-8-15)20(26)23-12-11-22-18-5-3-1-2-4-6-18;/h7-10,17-18,22H,1-6,11-14H2,(H,23,26)(H,24,25,27);1H
InChIKeyOGABCIIDQRHSBL-UHFFFAOYSA-N
MW407.94 g/mol
LogP2.36
Rot. Bonds7

About N-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride (PubChem CID 119620286) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride
PubChem CID119620286
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC NameN-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride
SMILESCl.O=C1CC(Cc2ccc(C(=O)NCCNC3CCCCCC3)cc2)C(=O)N1
InChIInChI=1S/C21H29N3O3.ClH/c25-19-14-17(21(27)24-19)13-15-7-9-16(10-8-15)20(26)23-12-11-22-18-5-3-1-2-4-6-18;/h7-10,17-18,22H,1-6,11-14H2,(H,23,26)(H,24,25,27);1H
InChIKeyOGABCIIDQRHSBL-UHFFFAOYSA-N
XLogP2.36
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(cycloheptylamino)ethyl]-4-iodobenzamide
CID 115306464
N-[2-(cycloheptylamino)ethyl]-4-(methoxymethyl)benzamide
CID 119620956
N-[2-(cycloheptylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 119619891
N-[2-(cycloheptylamino)ethyl]-4-(sulfamoylmethyl)benzamide
CID 119619320
1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride
CID 512375
N-[2-(cycloheptylamino)ethyl]-2-oxo-1H-pyridine-4-carboxamide;hydrochloride
CID 119619715
3,4-dichloro-N-[2-(cycloheptylamino)ethyl]benzamide
CID 115280931
N-[2-(cycloheptylamino)ethyl]-4-(3-methoxypropoxy)benzamide
CID 119620313
N-(1-amino-2,3-dimethylbutan-2-yl)-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 119607207
N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119619160
4-[(2,5-dioxopyrrolidin-3-yl)methyl]-N-(3-methylpiperidin-4-yl)benzamide
CID 120553759
N-[2-(cycloheptylamino)ethyl]-2-(4-fluorophenyl)acetamide
CID 78987135

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride (CID 119620286) is N-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride is Cl.O=C1CC(Cc2ccc(C(=O)NCCNC3CCCCCC3)cc2)C(=O)N1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride?
The InChIKey is OGABCIIDQRHSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.ClH/c25-19-14-17(21(27)24-19)13-15-7-9-16(10-8-15)20(26)23-12-11-22-18-5-3-1-2-4-6-18;/h7-10,17-18,22H,1-6,11-14H2,(H,23,26)(H,24,25,27);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride has a molecular weight of 407.94 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride is sourced from PubChem (CID 119620286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).