2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide

C18H30N4O — CID 111648720

IUPAC2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
SMILESCCCNC(=O)C/N=C(\NCC)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C18H30N4O/c1-5-8-20-17(23)13-22-18(19-6-2)21-9-7-16-11-14(3)10-15(4)12-16/h10-12H,5-9,13H2,1-4H3,(H,20,23)(H2,19,21,22)
InChIKeyWVPFTZMECLDMPU-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.93
Rot. Bonds8

About 2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide

2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide (PubChem CID 111648720) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
PubChem CID111648720
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
SMILESCCCNC(=O)C/N=C(\NCC)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C18H30N4O/c1-5-8-20-17(23)13-22-18(19-6-2)21-9-7-16-11-14(3)10-15(4)12-16/h10-12H,5-9,13H2,1-4H3,(H,20,23)(H2,19,21,22)
InChIKeyWVPFTZMECLDMPU-UHFFFAOYSA-N
XLogP1.93
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.93
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-cyclopropyl-2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111649430
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111649042
2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide
CID 111648744
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-methylguanidine
CID 111648670
2-[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N-propylacetamide
CID 111389462
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111649682
2-[bis(ethylamino)methylideneamino]-N-(2-phenylethyl)acetamide
CID 110930238
3-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide
CID 111648716
2-[[butylamino-[2-(3,5-dimethylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111649584
3-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111649324
3-[2-[[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667897
2-[[ethylamino-(3-phenylpropylamino)methylidene]amino]-N-propylacetamide
CID 111199790

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide?
The IUPAC name of 2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide (CID 111648720) is 2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide?
The canonical SMILES for 2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide is CCCNC(=O)C/N=C(\NCC)NCCc1cc(C)cc(C)c1.
What is the InChIKey of 2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide?
The InChIKey is WVPFTZMECLDMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-5-8-20-17(23)13-22-18(19-6-2)21-9-7-16-11-14(3)10-15(4)12-16/h10-12H,5-9,13H2,1-4H3,(H,20,23)(H2,19,21,22).
What are the key properties of 2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide?
2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide has a molecular weight of 318.47 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide is sourced from PubChem (CID 111648720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).