N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide

C14H21ClN4O — CID 138994545

IUPACN-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide
SMILESCCNC(=NCCNC(=O)c1ccc(Cl)cc1)NCC
InChIInChI=1S/C14H21ClN4O/c1-3-16-14(17-4-2)19-10-9-18-13(20)11-5-7-12(15)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,20)(H2,16,17,19)
InChIKeyJDXSKRKOYVYUQG-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.64
Rot. Bonds6

About N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide

N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide (PubChem CID 138994545) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide
PubChem CID138994545
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC NameN-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide
SMILESCCNC(=NCCNC(=O)c1ccc(Cl)cc1)NCC
InChIInChI=1S/C14H21ClN4O/c1-3-16-14(17-4-2)19-10-9-18-13(20)11-5-7-12(15)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,20)(H2,16,17,19)
InChIKeyJDXSKRKOYVYUQG-UHFFFAOYSA-N
XLogP1.64
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.64
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

N-[2-[[(tert-butylamino)-(ethylamino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 110965196
4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide
CID 111189216
N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-methoxybenzamide
CID 110918641
4-bromo-N-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]benzamide
CID 111225655
N-[2-[bis(ethylamino)methylideneamino]ethyl]-3-methylbenzamide
CID 110917968
N-[2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111131727
N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 136921877
N-[2-[[amino-(4-ethylanilino)methylidene]amino]ethyl]-4-chlorobenzamide
CID 111042970
4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 109476549
N-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111372663
4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111926907
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide?
The IUPAC name of N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide (CID 138994545) is N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide is CCNC(=NCCNC(=O)c1ccc(Cl)cc1)NCC.
What is the InChIKey of N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide?
The InChIKey is JDXSKRKOYVYUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-3-16-14(17-4-2)19-10-9-18-13(20)11-5-7-12(15)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,20)(H2,16,17,19).
What are the key properties of N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide?
N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide has a molecular weight of 296.80 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide is sourced from PubChem (CID 138994545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).