N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide

C19H31ClN4O3 — CID 111405651

IUPACN-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CCCOCCOC)NCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C19H31ClN4O3/c1-4-21-19(22-10-6-12-27-14-13-26-3)23-11-9-18(25)24-17-8-5-7-16(20)15(17)2/h5,7-8H,4,6,9-14H2,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyQVLOXKMJHJJHTJ-UHFFFAOYSA-N
MW398.94 g/mol
LogP2.59
Rot. Bonds12

About N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide

N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide (PubChem CID 111405651) has the molecular formula C19H31ClN4O3 and a molecular weight of 398.94 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
PubChem CID111405651
Molecular FormulaC19H31ClN4O3
Molecular Weight398.94 g/mol
Exact Mass398.21
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CCCOCCOC)NCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C19H31ClN4O3/c1-4-21-19(22-10-6-12-27-14-13-26-3)23-11-9-18(25)24-17-8-5-7-16(20)15(17)2/h5,7-8H,4,6,9-14H2,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyQVLOXKMJHJJHTJ-UHFFFAOYSA-N
XLogP2.59
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 52.59
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'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]propanamide
CID 111224621
3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111150515
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-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111406807
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179142
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111608519
N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111406806
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110972210
3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111406446
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide
CID 136921937
N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide
CID 110988564

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide (CID 111405651) is N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide is CCN/C(=N\CCCOCCOC)NCCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide?
The InChIKey is QVLOXKMJHJJHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4O3/c1-4-21-19(22-10-6-12-27-14-13-26-3)23-11-9-18(25)24-17-8-5-7-16(20)15(17)2/h5,7-8H,4,6,9-14H2,1-3H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide?
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide has a molecular weight of 398.94 g/mol, XLogP of 2.59, 12 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-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111405651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).