1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

C16H33N5O — CID 110945294

IUPAC1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCC(C)N/C(=N\C)NCCCN1CCCC1C(=O)N(C)C
InChIInChI=1S/C16H33N5O/c1-6-13(2)19-16(17-3)18-10-8-12-21-11-7-9-14(21)15(22)20(4)5/h13-14H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyPCNNUTAOEXQCKB-UHFFFAOYSA-N
MW311.47 g/mol
LogP0.89
Rot. Bonds7

About 1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 110945294) has the molecular formula C16H33N5O and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID110945294
Molecular FormulaC16H33N5O
Molecular Weight311.47 g/mol
Exact Mass311.27
IUPAC Name1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCC(C)N/C(=N\C)NCCCN1CCCC1C(=O)N(C)C
InChIInChI=1S/C16H33N5O/c1-6-13(2)19-16(17-3)18-10-8-12-21-11-7-9-14(21)15(22)20(4)5/h13-14H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyPCNNUTAOEXQCKB-UHFFFAOYSA-N
XLogP0.89
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 50.89
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

N,N-dimethyl-1-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 110978722
1-[3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111222039
1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110945296
N,N-dimethyl-1-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111416179
1-[3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111867311
N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111387370
1-[3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111891527
1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111936731
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111198565
1-[3-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111143249
1-[3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111678554
N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111408597

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 110945294) is 1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCC(C)N/C(=N\C)NCCCN1CCCC1C(=O)N(C)C.
What is the InChIKey of 1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is PCNNUTAOEXQCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O/c1-6-13(2)19-16(17-3)18-10-8-12-21-11-7-9-14(21)15(22)20(4)5/h13-14H,6-12H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 311.47 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 110945294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).