N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide

C16H21ClN4O — CID 136921937

IUPACN-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide
SMILESC#CCN/C(=N/CCC(=O)Nc1cccc(Cl)c1C)NCC
InChIInChI=1S/C16H21ClN4O/c1-4-10-19-16(18-5-2)20-11-9-15(22)21-14-8-6-7-13(17)12(14)3/h1,6-8H,5,9-11H2,2-3H3,(H,21,22)(H2,18,19,20)
InChIKeyQGJARPNKESOVND-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.17
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide

N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide (PubChem CID 136921937) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide
PubChem CID136921937
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide
SMILESC#CCN/C(=N/CCC(=O)Nc1cccc(Cl)c1C)NCC
InChIInChI=1S/C16H21ClN4O/c1-4-10-19-16(18-5-2)20-11-9-15(22)21-14-8-6-7-13(17)12(14)3/h1,6-8H,5,9-11H2,2-3H3,(H,21,22)(H2,18,19,20)
InChIKeyQGJARPNKESOVND-UHFFFAOYSA-N
XLogP2.17
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide
CID 110988564
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'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179142
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
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111608519
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111158944
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110972210
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572299

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide (CID 136921937) is N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide is C#CCN/C(=N/CCC(=O)Nc1cccc(Cl)c1C)NCC.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide?
The InChIKey is QGJARPNKESOVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-4-10-19-16(18-5-2)20-11-9-15(22)21-14-8-6-7-13(17)12(14)3/h1,6-8H,5,9-11H2,2-3H3,(H,21,22)(H2,18,19,20).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide?
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide has a molecular weight of 320.82 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide is sourced from PubChem (CID 136921937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).