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

C16H23ClN4O — CID 110988564

IUPACN-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)Nc1cccc(Cl)c1C)NC1CC1
InChIInChI=1S/C16H23ClN4O/c1-3-18-16(20-12-7-8-12)19-10-9-15(22)21-14-6-4-5-13(17)11(14)2/h4-6,12H,3,7-10H2,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeyOMWMXDWELMDEIU-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.69
Rot. Bonds6

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

N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide (PubChem CID 110988564) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide
PubChem CID110988564
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)Nc1cccc(Cl)c1C)NC1CC1
InChIInChI=1S/C16H23ClN4O/c1-3-18-16(20-12-7-8-12)19-10-9-15(22)21-14-6-4-5-13(17)11(14)2/h4-6,12H,3,7-10H2,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeyOMWMXDWELMDEIU-UHFFFAOYSA-N
XLogP2.69
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.69
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'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide
CID 136921937
3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111150515
3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110989418
N-(3-chloro-2-methylphenyl)-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]propanamide
CID 111224621
3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111190794
3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111158944
3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111256966
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-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179142
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide
CID 111726029
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111608519

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide (CID 110988564) is N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide is CCN/C(=N\CCC(=O)Nc1cccc(Cl)c1C)NC1CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide?
The InChIKey is OMWMXDWELMDEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O/c1-3-18-16(20-12-7-8-12)19-10-9-15(22)21-14-6-4-5-13(17)11(14)2/h4-6,12H,3,7-10H2,1-2H3,(H,21,22)(H2,18,19,20).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide?
N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide has a molecular weight of 322.84 g/mol, XLogP of 2.69, 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-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide is sourced from PubChem (CID 110988564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).