3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide

C14H21N3O — CID 100619856

IUPAC3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide
SMILESCC[C@@H](C)Nc1ccc(C(=O)NC2CC2)cc1N
InChIInChI=1S/C14H21N3O/c1-3-9(2)16-13-7-4-10(8-12(13)15)14(18)17-11-5-6-11/h4,7-9,11,16H,3,5-6,15H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyGIEOBHJBUTYVHH-SECBINFHSA-N
MW247.34 g/mol
LogP2.37
Rot. Bonds5

About 3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide

3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide (PubChem CID 100619856) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide
PubChem CID100619856
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide
SMILESCC[C@@H](C)Nc1ccc(C(=O)NC2CC2)cc1N
InChIInChI=1S/C14H21N3O/c1-3-9(2)16-13-7-4-10(8-12(13)15)14(18)17-11-5-6-11/h4,7-9,11,16H,3,5-6,15H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyGIEOBHJBUTYVHH-SECBINFHSA-N
XLogP2.37
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[[(2R)-butan-2-yl]amino]-N-(2-methoxyethyl)benzamide
CID 100619898
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
3-amino-N-cyclopropyl-4-(4-ethoxyanilino)benzamide
CID 100629829
3-amino-4-anilino-N-cyclopropylbenzamide
CID 84819042
3-amino-N-cyclopropyl-4-(2-methylanilino)benzamide
CID 100623628
3-amino-4-(1-cyclopropylpropan-2-ylamino)benzamide
CID 63990338
3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide
CID 99919199
3-amino-4-(dimethylamino)-N-(4-ethylcyclohexyl)benzamide
CID 61466151
3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide
CID 100622291
2-(2-amino-4-bromoanilino)-N-cyclopropylpropanamide
CID 113406572
3-amino-4-(1-cyclohexylethylamino)-N-methylbenzamide
CID 82989134
3-amino-N-cyclopropyl-4-(2,4-dimethoxyanilino)benzamide
CID 100630364

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide (CID 100619856) is 3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide is CC[C@@H](C)Nc1ccc(C(=O)NC2CC2)cc1N.
What is the InChIKey of 3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide?
The InChIKey is GIEOBHJBUTYVHH-SECBINFHSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-9(2)16-13-7-4-10(8-12(13)15)14(18)17-11-5-6-11/h4,7-9,11,16H,3,5-6,15H2,1-2H3,(H,17,18)/t9-/m1/s1.
What are the key properties of 3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide?
3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide has a molecular weight of 247.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 100619856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).