N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide

C17H32N6O — CID 111010209

IUPACN,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\CCCc1cnn(C)c1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C17H32N6O/c1-6-18-17(21(4)14-16(24)23(7-2)8-3)19-11-9-10-15-12-20-22(5)13-15/h12-13H,6-11,14H2,1-5H3,(H,18,19)
InChIKeyKCXYIKRIZMVWQU-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.12
Rot. Bonds9

About N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide

N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 111010209) has the molecular formula C17H32N6O and a molecular weight of 336.48 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide
PubChem CID111010209
Molecular FormulaC17H32N6O
Molecular Weight336.48 g/mol
Exact Mass336.26
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\CCCc1cnn(C)c1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C17H32N6O/c1-6-18-17(21(4)14-16(24)23(7-2)8-3)19-11-9-10-15-12-20-22(5)13-15/h12-13H,6-11,14H2,1-5H3,(H,18,19)
InChIKeyKCXYIKRIZMVWQU-UHFFFAOYSA-N
XLogP1.12
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111159968
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111159967
2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010005
2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010004
1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 86777200
tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412871
N,N-diethyl-2-[[N-ethyl-N'-(4-morpholin-4-ylbutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009506
N,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009494
2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009913
N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide
CID 111009655
N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010242
2-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010300

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide (CID 111010209) is N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide is CCN/C(=N\CCCc1cnn(C)c1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is KCXYIKRIZMVWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O/c1-6-18-17(21(4)14-16(24)23(7-2)8-3)19-11-9-10-15-12-20-22(5)13-15/h12-13H,6-11,14H2,1-5H3,(H,18,19).
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide?
N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 336.48 g/mol, XLogP of 1.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111010209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).