3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide

C20H34N4O — CID 111773160

IUPAC3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
SMILESCCCCCC(C)N/C(=N/CCc1cccc(C(=O)NC)c1)NCC
InChIInChI=1S/C20H34N4O/c1-5-7-8-10-16(3)24-20(22-6-2)23-14-13-17-11-9-12-18(15-17)19(25)21-4/h9,11-12,15-16H,5-8,10,13-14H2,1-4H3,(H,21,25)(H2,22,23,24)
InChIKeyVUQJSQCSZHUXKG-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.11
Rot. Bonds10

About 3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide

3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide (PubChem CID 111773160) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
PubChem CID111773160
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
SMILESCCCCCC(C)N/C(=N/CCc1cccc(C(=O)NC)c1)NCC
InChIInChI=1S/C20H34N4O/c1-5-7-8-10-16(3)24-20(22-6-2)23-14-13-17-11-9-12-18(15-17)19(25)21-4/h9,11-12,15-16H,5-8,10,13-14H2,1-4H3,(H,21,25)(H2,22,23,24)
InChIKeyVUQJSQCSZHUXKG-UHFFFAOYSA-N
XLogP3.11
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111203248
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110943750
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110943749
3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 75424046
3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111579607
3-[2-[[dimethylamino(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111632276
3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111979205
3-[2-[[N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633811
3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111161949
3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631728
N-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111195493
3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111772476

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide (CID 111773160) is 3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide is CCCCCC(C)N/C(=N/CCc1cccc(C(=O)NC)c1)NCC.
What is the InChIKey of 3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide?
The InChIKey is VUQJSQCSZHUXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-5-7-8-10-16(3)24-20(22-6-2)23-14-13-17-11-9-12-18(15-17)19(25)21-4/h9,11-12,15-16H,5-8,10,13-14H2,1-4H3,(H,21,25)(H2,22,23,24).
What are the key properties of 3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide?
3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide has a molecular weight of 346.52 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111773160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).