1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

C21H34ClN5O — CID 111358778

IUPAC1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NCCc1cccc(Cl)c1
InChIInChI=1S/C21H34ClN5O/c1-4-23-21(25-13-11-17-8-5-9-18(22)16-17)24-12-7-15-27-14-6-10-19(27)20(28)26(2)3/h5,8-9,16,19H,4,6-7,10-15H2,1-3H3,(H2,23,24,25)
InChIKeyOWQHMOYRFWQVIQ-UHFFFAOYSA-N
MW407.99 g/mol
LogP2.38
Rot. Bonds9

About 1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 111358778) has the molecular formula C21H34ClN5O and a molecular weight of 407.99 g/mol. Its IUPAC name is 1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID111358778
Molecular FormulaC21H34ClN5O
Molecular Weight407.99 g/mol
Exact Mass407.25
IUPAC Name1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NCCc1cccc(Cl)c1
InChIInChI=1S/C21H34ClN5O/c1-4-23-21(25-13-11-17-8-5-9-18(22)16-17)24-12-7-15-27-14-6-10-19(27)20(28)26(2)3/h5,8-9,16,19H,4,6-7,10-15H2,1-3H3,(H2,23,24,25)
InChIKeyOWQHMOYRFWQVIQ-UHFFFAOYSA-N
XLogP2.38
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[3-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111358156
1-[3-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111199966
1-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111230530
1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111900947
1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111172031
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111371597
1-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 136925888
1-[3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111636700
1-[3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111403905
1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110945296
1-[3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110951504
1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111286262

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 111358778) is 1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NCCc1cccc(Cl)c1.
What is the InChIKey of 1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is OWQHMOYRFWQVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O/c1-4-23-21(25-13-11-17-8-5-9-18(22)16-17)24-12-7-15-27-14-6-10-19(27)20(28)26(2)3/h5,8-9,16,19H,4,6-7,10-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 407.99 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 111358778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).