N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide

C19H28N6O — CID 111382855

IUPACN-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccn(-c2ccccc2)n1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C19H28N6O/c1-5-20-18(22-14-17(26)23-19(2,3)4)21-13-15-11-12-25(24-15)16-9-7-6-8-10-16/h6-12H,5,13-14H2,1-4H3,(H,23,26)(H2,20,21,22)
InChIKeyPFSSNAINLBFIGT-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.84
Rot. Bonds6

About N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111382855) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111382855
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC NameN-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccn(-c2ccccc2)n1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C19H28N6O/c1-5-20-18(22-14-17(26)23-19(2,3)4)21-13-15-11-12-25(24-15)16-9-7-6-8-10-16/h6-12H,5,13-14H2,1-4H3,(H,23,26)(H2,20,21,22)
InChIKeyPFSSNAINLBFIGT-UHFFFAOYSA-N
XLogP1.84
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.84
H-Bond Donors ≤ 53
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-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111363931
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109417694
N-tert-butyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110969575
N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941590
N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384967
1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 119119672
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109419620
N-tert-butyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111382595
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111663566
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111657648
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109477398
N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111518750

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide (CID 111382855) is N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide is CCN/C(=N\Cc1ccn(-c2ccccc2)n1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is PFSSNAINLBFIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-5-20-18(22-14-17(26)23-19(2,3)4)21-13-15-11-12-25(24-15)16-9-7-6-8-10-16/h6-12H,5,13-14H2,1-4H3,(H,23,26)(H2,20,21,22).
What are the key properties of N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 356.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111382855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).