N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

C20H33ClIN5O2 — CID 110972210

IUPACN-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)NCCC(=O)Nc1cccc(Cl)c1C.I
InChIInChI=1S/C20H32ClN5O2.HI/c1-3-22-20(23-9-5-11-26-12-14-28-15-13-26)24-10-8-19(27)25-18-7-4-6-17(21)16(18)2;/h4,6-7H,3,5,8-15H2,1-2H3,(H,25,27)(H2,22,23,24);1H
InChIKeyGCHFCVBWFPGOMM-UHFFFAOYSA-N
MW537.87 g/mol
LogP2.87
Rot. Bonds9

About N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 110972210) has the molecular formula C20H33ClIN5O2 and a molecular weight of 537.87 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID110972210
Molecular FormulaC20H33ClIN5O2
Molecular Weight537.87 g/mol
Exact Mass537.14
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)NCCC(=O)Nc1cccc(Cl)c1C.I
InChIInChI=1S/C20H32ClN5O2.HI/c1-3-22-20(23-9-5-11-26-12-14-28-15-13-26)24-10-8-19(27)25-18-7-4-6-17(21)16(18)2;/h4,6-7H,3,5,8-15H2,1-2H3,(H,25,27)(H2,22,23,24);1H
InChIKeyGCHFCVBWFPGOMM-UHFFFAOYSA-N
XLogP2.87
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.87
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111150515
N-(3-chloro-2-methylphenyl)-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]propanamide
CID 111224621
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111648535
tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886470
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111405651
3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110972225
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 111883185
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179142
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111416216
1-[2-(2,3-dichlorophenoxy)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971520
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111608519
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111262645

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 110972210) is N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CCCN1CCOCC1)NCCC(=O)Nc1cccc(Cl)c1C.I.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is GCHFCVBWFPGOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O2.HI/c1-3-22-20(23-9-5-11-26-12-14-28-15-13-26)24-10-8-19(27)25-18-7-4-6-17(21)16(18)2;/h4,6-7H,3,5,8-15H2,1-2H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 537.87 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 110972210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).