1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

C23H39N5O — CID 111172031

IUPAC1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NC(C)CCc1ccccc1
InChIInChI=1S/C23H39N5O/c1-5-24-23(26-19(2)14-15-20-11-7-6-8-12-20)25-16-10-18-28-17-9-13-21(28)22(29)27(3)4/h6-8,11-12,19,21H,5,9-10,13-18H2,1-4H3,(H2,24,25,26)
InChIKeyHNTGHGYOFLVSKF-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.51
Rot. Bonds10

About 1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 111172031) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID111172031
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NC(C)CCc1ccccc1
InChIInChI=1S/C23H39N5O/c1-5-24-23(26-19(2)14-15-20-11-7-6-8-12-20)25-16-10-18-28-17-9-13-21(28)22(29)27(3)4/h6-8,11-12,19,21H,5,9-10,13-18H2,1-4H3,(H2,24,25,26)
InChIKeyHNTGHGYOFLVSKF-UHFFFAOYSA-N
XLogP2.51
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.51
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-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110945296
1-[3-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111199966
1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111195854
1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111237490
1-[3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110951504
1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111358778
1-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111230530
1-[3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111403905
1-ethyl-3-(4-phenylbutan-2-yl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111171954
1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111172137
1-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 136925888
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111198565

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 111172031) is 1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NC(C)CCc1ccccc1.
What is the InChIKey of 1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is HNTGHGYOFLVSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-5-24-23(26-19(2)14-15-20-11-7-6-8-12-20)25-16-10-18-28-17-9-13-21(28)22(29)27(3)4/h6-8,11-12,19,21H,5,9-10,13-18H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 401.60 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 111172031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).