methyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate

C15H23N3O3 — CID 63358400

IUPACmethyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1cc(C(=O)N(C)C)ccc1N)C(C)C
InChIInChI=1S/C15H23N3O3/c1-9(2)13(15(20)21-5)17-12-8-10(6-7-11(12)16)14(19)18(3)4/h6-9,13,17H,16H2,1-5H3
InChIKeyNBLVMQROLMMPDC-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.58
Rot. Bonds5

About methyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate

methyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate (PubChem CID 63358400) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate
PubChem CID63358400
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Namemethyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1cc(C(=O)N(C)C)ccc1N)C(C)C
InChIInChI=1S/C15H23N3O3/c1-9(2)13(15(20)21-5)17-12-8-10(6-7-11(12)16)14(19)18(3)4/h6-9,13,17H,16H2,1-5H3
InChIKeyNBLVMQROLMMPDC-UHFFFAOYSA-N
XLogP1.58
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(butan-2-ylamino)-N,N-dimethylbenzamide
CID 63361212
4-amino-3-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N,N-dimethylbenzamide
CID 63360672
4-amino-3-[1-(diethylamino)propan-2-ylamino]-N,N-dimethylbenzamide
CID 63358713
2-[2-amino-5-(dimethylcarbamoyl)anilino]ethyl carbamate
CID 83202470
3-amino-4-(4-methoxybutan-2-ylamino)-N,N-dimethylbenzamide
CID 82990775
4-amino-3-[2-[2-methoxyethyl(methyl)amino]ethylamino]-N,N-dimethylbenzamide
CID 63358675
4-amino-3-(1-cyclopropylbutan-2-ylamino)-N,N-dimethylbenzamide
CID 63994246
4-amino-N,N-dimethyl-3-[(1-methylcyclobutyl)amino]benzamide
CID 113485307
3-amino-4-(2-methoxyethoxy)-N,N-dimethylbenzamide
CID 82991549
4-amino-3-(2,4-dimethylanilino)-N,N-dimethylbenzamide
CID 63361174
4-amino-3-(2-bromoanilino)-N,N-dimethylbenzamide
CID 63360647
4-amino-3-(propan-2-ylamino)benzamide
CID 63355740

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate?
The IUPAC name of methyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate (CID 63358400) is methyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate is COC(=O)C(Nc1cc(C(=O)N(C)C)ccc1N)C(C)C.
What is the InChIKey of methyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate?
The InChIKey is NBLVMQROLMMPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-9(2)13(15(20)21-5)17-12-8-10(6-7-11(12)16)14(19)18(3)4/h6-9,13,17H,16H2,1-5H3.
What are the key properties of methyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate?
methyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate has a molecular weight of 293.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-5-(dimethylcarbamoyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 63358400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).