N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide

C16H22N6O — CID 119133044

IUPACN,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)N(C)C)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C16H22N6O/c1-17-16(19-12-15(23)21(2)3)18-11-13-9-10-22(20-13)14-7-5-4-6-8-14/h4-10H,11-12H2,1-3H3,(H2,17,18,19)
InChIKeyNKDPHPJASNSTDA-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.63
Rot. Bonds5

About N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 119133044) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
PubChem CID119133044
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC NameN,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)N(C)C)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C16H22N6O/c1-17-16(19-12-15(23)21(2)3)18-11-13-9-10-22(20-13)14-7-5-4-6-8-14/h4-10H,11-12H2,1-3H3,(H2,17,18,19)
InChIKeyNKDPHPJASNSTDA-UHFFFAOYSA-N
XLogP0.63
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.63
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'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036943
2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111363931
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111895445
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111895444
1-cyclopropyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 110934345
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368301
1-cyclopentyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110990848
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368300
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 86781026
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377502
ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328454
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615262

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide (CID 119133044) is N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)N(C)C)NCc1ccn(-c2ccccc2)n1.
What is the InChIKey of N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is NKDPHPJASNSTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-17-16(19-12-15(23)21(2)3)18-11-13-9-10-22(20-13)14-7-5-4-6-8-14/h4-10H,11-12H2,1-3H3,(H2,17,18,19).
What are the key properties of N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 314.39 g/mol, XLogP of 0.63, 5 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'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 119133044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).