N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide

C13H21N5O — CID 116511353

IUPACN-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N/C(=N/CC(C)C)NN)cc1
InChIInChI=1S/C13H21N5O/c1-9(2)8-15-13(18-14)17-12-6-4-11(5-7-12)16-10(3)19/h4-7,9H,8,14H2,1-3H3,(H,16,19)(H2,15,17,18)
InChIKeyDRURXBMYPCSNRS-UHFFFAOYSA-N
MW263.35 g/mol
LogP1.53
Rot. Bonds4

About N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide

N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide (PubChem CID 116511353) has the molecular formula C13H21N5O and a molecular weight of 263.35 g/mol. Its IUPAC name is N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide
PubChem CID116511353
Molecular FormulaC13H21N5O
Molecular Weight263.35 g/mol
Exact Mass263.17
IUPAC NameN-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N/C(=N/CC(C)C)NN)cc1
InChIInChI=1S/C13H21N5O/c1-9(2)8-15-13(18-14)17-12-6-4-11(5-7-12)16-10(3)19/h4-7,9H,8,14H2,1-3H3,(H,16,19)(H2,15,17,18)
InChIKeyDRURXBMYPCSNRS-UHFFFAOYSA-N
XLogP1.53
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-(2-methylpropyl)-3-(4-methylsulfonylphenyl)guanidine
CID 116512240
1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine
CID 116514980
1-amino-3-[3-(dimethylamino)-4-methylphenyl]-2-(2-methylpropyl)guanidine
CID 116516122
1-amino-3-(2-fluorophenyl)-2-(2-methylpropyl)guanidine
CID 116512402
N-[4-[(N-amino-N'-cyclohexylcarbamimidoyl)amino]phenyl]acetamide
CID 116511348
N-(4-acetamidophenyl)-2-aminopropanamide;hydrochloride
CID 119261426
(2S)-N-(4-acetamidophenyl)-2-methylbutanamide
CID 837961
1-amino-2-ethyl-3-(4-propylphenyl)guanidine
CID 116513167
acetohydrazide;N-phenylacetamide;hydrate
CID 174786539
1-amino-3-(4-ethoxyphenyl)-2-ethylguanidine
CID 116511523
N-[4-(2-aminopropanoyl)phenyl]acetamide
CID 70449840
1-amino-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine
CID 104882994

Frequently Asked Questions

What is the IUPAC name of N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide (CID 116511353) is N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide is CC(=O)Nc1ccc(N/C(=N/CC(C)C)NN)cc1.
What is the InChIKey of N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide?
The InChIKey is DRURXBMYPCSNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-9(2)8-15-13(18-14)17-12-6-4-11(5-7-12)16-10(3)19/h4-7,9H,8,14H2,1-3H3,(H,16,19)(H2,15,17,18).
What are the key properties of N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide?
N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide has a molecular weight of 263.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide is sourced from PubChem (CID 116511353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).