4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide

C23H39N5O — CID 111873339

IUPAC4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(CC(C)C)N1CCCC1
InChIInChI=1S/C23H39N5O/c1-6-24-23(26-17-21(15-18(2)3)28-13-7-8-14-28)25-16-19-9-11-20(12-10-19)22(29)27(4)5/h9-12,18,21H,6-8,13-17H2,1-5H3,(H2,24,25,26)
InChIKeyDQHBRZAXDJUDQG-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.95
Rot. Bonds9

About 4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide

4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111873339) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111873339
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(CC(C)C)N1CCCC1
InChIInChI=1S/C23H39N5O/c1-6-24-23(26-17-21(15-18(2)3)28-13-7-8-14-28)25-16-19-9-11-20(12-10-19)22(29)27(4)5/h9-12,18,21H,6-8,13-17H2,1-5H3,(H2,24,25,26)
InChIKeyDQHBRZAXDJUDQG-UHFFFAOYSA-N
XLogP2.95
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide
CID 111873537
4-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111417120
methyl 3-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111875112
4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873810
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377131
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111714488
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111935506
4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)pentylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873755
4-[[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873436
4-[[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111937154
4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111247979

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide (CID 111873339) is 4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(CC(C)C)N1CCCC1.
What is the InChIKey of 4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is DQHBRZAXDJUDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-6-24-23(26-17-21(15-18(2)3)28-13-7-8-14-28)25-16-19-9-11-20(12-10-19)22(29)27(4)5/h9-12,18,21H,6-8,13-17H2,1-5H3,(H2,24,25,26).
What are the key properties of 4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 401.60 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111873339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).