N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide

C20H32ClN5O — CID 111262645

IUPACN-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC1CCCN1CC)NCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H32ClN5O/c1-4-22-20(24-14-16-8-7-13-26(16)5-2)23-12-11-19(27)25-18-10-6-9-17(21)15(18)3/h6,9-10,16H,4-5,7-8,11-14H2,1-3H3,(H,25,27)(H2,22,23,24)
InChIKeyDAKAGJWODVZYCE-UHFFFAOYSA-N
MW393.96 g/mol
LogP3.02
Rot. Bonds8

About N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide

N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111262645) has the molecular formula C20H32ClN5O and a molecular weight of 393.96 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111262645
Molecular FormulaC20H32ClN5O
Molecular Weight393.96 g/mol
Exact Mass393.23
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC1CCCN1CC)NCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H32ClN5O/c1-4-22-20(24-14-16-8-7-13-26(16)5-2)23-12-11-19(27)25-18-10-6-9-17(21)15(18)3/h6,9-10,16H,4-5,7-8,11-14H2,1-3H3,(H,25,27)(H2,22,23,24)
InChIKeyDAKAGJWODVZYCE-UHFFFAOYSA-N
XLogP3.02
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 53.02
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'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111262642
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111261722
3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111261352
3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111150515
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179142
3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111262190
N-(3-chloro-2-methylphenyl)-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]propanamide
CID 111224621
4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111260458
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110972210
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111405651
1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572299
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111535072

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide (CID 111262645) is N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide is CCN/C(=N\CC1CCCN1CC)NCCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is DAKAGJWODVZYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O/c1-4-22-20(24-14-16-8-7-13-26(16)5-2)23-12-11-19(27)25-18-10-6-9-17(21)15(18)3/h6,9-10,16H,4-5,7-8,11-14H2,1-3H3,(H,25,27)(H2,22,23,24).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide?
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 393.96 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111262645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).