3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

C19H32IN5O — CID 110990532

IUPAC3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NCCN(C)C)c1)NC1CCCC1.I
InChIInChI=1S/C19H31N5O.HI/c1-20-19(23-17-9-4-5-10-17)22-14-15-7-6-8-16(13-15)18(25)21-11-12-24(2)3;/h6-8,13,17H,4-5,9-12,14H2,1-3H3,(H,21,25)(H2,20,22,23);1H
InChIKeyLMXWSQKPOCWARK-UHFFFAOYSA-N
MW473.40 g/mol
LogP2.20
Rot. Bonds7

About 3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (PubChem CID 110990532) has the molecular formula C19H32IN5O and a molecular weight of 473.40 g/mol. Its IUPAC name is 3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
PubChem CID110990532
Molecular FormulaC19H32IN5O
Molecular Weight473.40 g/mol
Exact Mass473.17
IUPAC Name3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NCCN(C)C)c1)NC1CCCC1.I
InChIInChI=1S/C19H31N5O.HI/c1-20-19(23-17-9-4-5-10-17)22-14-15-7-6-8-16(13-15)18(25)21-11-12-24(2)3;/h6-8,13,17H,4-5,9-12,14H2,1-3H3,(H,21,25)(H2,20,22,23);1H
InChIKeyLMXWSQKPOCWARK-UHFFFAOYSA-N
XLogP2.20
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111918627
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111867821
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111867822
3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 110990068
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248076
3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110957426
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977683
N-[2-(dimethylamino)ethyl]-3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111944106
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111524716
3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111937084
3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111209113

Frequently Asked Questions

What is the IUPAC name of 3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The IUPAC name of 3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (CID 110990532) is 3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is C/N=C(\NCc1cccc(C(=O)NCCN(C)C)c1)NC1CCCC1.I.
What is the InChIKey of 3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The InChIKey is LMXWSQKPOCWARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.HI/c1-20-19(23-17-9-4-5-10-17)22-14-15-7-6-8-16(13-15)18(25)21-11-12-24(2)3;/h6-8,13,17H,4-5,9-12,14H2,1-3H3,(H,21,25)(H2,20,22,23);1H.
What are the key properties of 3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is sourced from PubChem (CID 110990532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).