4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide

C22H29ClN4O — CID 111131702

IUPAC4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN4O/c1-4-24-22(26-16-18-9-13-20(23)14-10-18)25-15-17-7-11-19(12-8-17)21(28)27(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3,(H2,24,25,26)
InChIKeyANADOQMIAOGMSA-UHFFFAOYSA-N
MW400.95 g/mol
LogP4.08
Rot. Bonds8

About 4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide

4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide (PubChem CID 111131702) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is 4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
PubChem CID111131702
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN4O/c1-4-24-22(26-16-18-9-13-20(23)14-10-18)25-15-17-7-11-19(12-8-17)21(28)27(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3,(H2,24,25,26)
InChIKeyANADOQMIAOGMSA-UHFFFAOYSA-N
XLogP4.08
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.08
H-Bond Donors ≤ 52
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,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111846457
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111200698
N,N-diethyl-4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111264794
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111131430
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111131718
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111131429
4-[[[[3-(4-chlorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874461
N,N-diethyl-4-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111215809
N,N-diethyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110976958
4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875741
4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111383602

Frequently Asked Questions

What is the IUPAC name of 4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide (CID 111131702) is 4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide is CCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCc1ccc(Cl)cc1.
What is the InChIKey of 4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide?
The InChIKey is ANADOQMIAOGMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O/c1-4-24-22(26-16-18-9-13-20(23)14-10-18)25-15-17-7-11-19(12-8-17)21(28)27(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3,(H2,24,25,26).
What are the key properties of 4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide?
4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide has a molecular weight of 400.95 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 111131702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).