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

C17H35N5O — CID 110945296

IUPAC1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NC(C)CC
InChIInChI=1S/C17H35N5O/c1-6-14(3)20-17(18-7-2)19-11-9-13-22-12-8-10-15(22)16(23)21(4)5/h14-15H,6-13H2,1-5H3,(H2,18,19,20)
InChIKeyANPPAJQJPILVGP-UHFFFAOYSA-N
MW325.50 g/mol
LogP1.28
Rot. Bonds8

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

1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 110945296) has the molecular formula C17H35N5O and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID110945296
Molecular FormulaC17H35N5O
Molecular Weight325.50 g/mol
Exact Mass325.28
IUPAC Name1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NC(C)CC
InChIInChI=1S/C17H35N5O/c1-6-14(3)20-17(18-7-2)19-11-9-13-22-12-8-10-15(22)16(23)21(4)5/h14-15H,6-13H2,1-5H3,(H2,18,19,20)
InChIKeyANPPAJQJPILVGP-UHFFFAOYSA-N
XLogP1.28
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 51.28
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-[[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-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111172031
1-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 136925888
1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110945294
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111371597
1-[3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111891527
ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329793
1-[3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111144573
1-[3-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111199966
1-butan-2-yl-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110945459
1-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111230530

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 110945296) is 1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NC(C)CC.
What is the InChIKey of 1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is ANPPAJQJPILVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O/c1-6-14(3)20-17(18-7-2)19-11-9-13-22-12-8-10-15(22)16(23)21(4)5/h14-15H,6-13H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 325.50 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 110945296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).