4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide

C18H28ClN5O — CID 111261305

IUPAC4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCN1CCCC1CN/C(=N\C)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H28ClN5O/c1-3-24-12-4-5-16(24)13-23-18(20-2)22-11-10-21-17(25)14-6-8-15(19)9-7-14/h6-9,16H,3-5,10-13H2,1-2H3,(H,21,25)(H2,20,22,23)
InChIKeyYPDWKZORKOPLOG-UHFFFAOYSA-N
MW365.91 g/mol
LogP1.72
Rot. Bonds7

About 4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide

4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111261305) has the molecular formula C18H28ClN5O and a molecular weight of 365.91 g/mol. Its IUPAC name is 4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111261305
Molecular FormulaC18H28ClN5O
Molecular Weight365.91 g/mol
Exact Mass365.20
IUPAC Name4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCN1CCCC1CN/C(=N\C)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H28ClN5O/c1-3-24-12-4-5-16(24)13-23-18(20-2)22-11-10-21-17(25)14-6-8-15(19)9-7-14/h6-9,16H,3-5,10-13H2,1-2H3,(H,21,25)(H2,20,22,23)
InChIKeyYPDWKZORKOPLOG-UHFFFAOYSA-N
XLogP1.72
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111260723
4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111260458
N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111262245
N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111260471
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydrazinylbenzamide
CID 62248150
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111263043
4-[(2,5-dichlorophenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 60589492
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111783530
N-(3-chloro-2-methylphenyl)-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111262642
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763442

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (CID 111261305) is 4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is CCN1CCCC1CN/C(=N\C)NCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is YPDWKZORKOPLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN5O/c1-3-24-12-4-5-16(24)13-23-18(20-2)22-11-10-21-17(25)14-6-8-15(19)9-7-14/h6-9,16H,3-5,10-13H2,1-2H3,(H,21,25)(H2,20,22,23).
What are the key properties of 4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 365.91 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111261305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).