N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide

C20H30N6O — CID 111545799

IUPACN,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide
SMILESCc1nn(C)c(C)c1C/N=C(\NCC(=O)N(C)C)NC(C)c1ccccc1
InChIInChI=1S/C20H30N6O/c1-14(17-10-8-7-9-11-17)23-20(22-13-19(27)25(4)5)21-12-18-15(2)24-26(6)16(18)3/h7-11,14H,12-13H2,1-6H3,(H2,21,22,23)
InChIKeyUEMHJXQCXVAPBV-UHFFFAOYSA-N
MW370.50 g/mol
LogP1.92
Rot. Bonds6

About N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111545799) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111545799
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC NameN,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide
SMILESCc1nn(C)c(C)c1C/N=C(\NCC(=O)N(C)C)NC(C)c1ccccc1
InChIInChI=1S/C20H30N6O/c1-14(17-10-8-7-9-11-17)23-20(22-13-19(27)25(4)5)21-12-18-15(2)24-26(6)16(18)3/h7-11,14H,12-13H2,1-6H3,(H2,21,22,23)
InChIKeyUEMHJXQCXVAPBV-UHFFFAOYSA-N
XLogP1.92
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033592
N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide
CID 111537768
4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(1-phenylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111545959
1-ethyl-3-(1-phenylethyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 110949760
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545804
2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111786081
2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545762
N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110047041
N,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111546004
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110034360
1-(3,3-diphenylpropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782932
2-oxo-N-(1-phenylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 84962872

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide (CID 111545799) is N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide is Cc1nn(C)c(C)c1C/N=C(\NCC(=O)N(C)C)NC(C)c1ccccc1.
What is the InChIKey of N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is UEMHJXQCXVAPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-14(17-10-8-7-9-11-17)23-20(22-13-19(27)25(4)5)21-12-18-15(2)24-26(6)16(18)3/h7-11,14H,12-13H2,1-6H3,(H2,21,22,23).
What are the key properties of N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 370.50 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111545799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).