3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide

C15H23N3O3 — CID 172842329

IUPAC3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide
SMILESCC=CCNc1c(N)cc(C(N)=O)cc1OCCCOC
InChIInChI=1S/C15H23N3O3/c1-3-4-6-18-14-12(16)9-11(15(17)19)10-13(14)21-8-5-7-20-2/h3-4,9-10,18H,5-8,16H2,1-2H3,(H2,17,19)
InChIKeyWYOBMWIRVAHUKB-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.77
Rot. Bonds9

About 3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide

3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide (PubChem CID 172842329) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide.

Molecular Properties

Compound Name3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide
PubChem CID172842329
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide
SMILESCC=CCNc1c(N)cc(C(N)=O)cc1OCCCOC
InChIInChI=1S/C15H23N3O3/c1-3-4-6-18-14-12(16)9-11(15(17)19)10-13(14)21-8-5-7-20-2/h3-4,9-10,18H,5-8,16H2,1-2H3,(H2,17,19)
InChIKeyWYOBMWIRVAHUKB-UHFFFAOYSA-N
XLogP1.77
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide
CID 155786934
[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate
CID 175148035
4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid
CID 155146491
4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate
CID 175487153
tert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate
CID 170983995
2-(4-methoxybutoxy)benzene-1,4-dicarboxamide
CID 140972457
1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 175028396
tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate
CID 171430656
2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 167084919
3-amino-4-[2-(3-methoxypropoxy)ethoxymethyl]benzamide
CID 103176862
3-amino-4-butoxybenzamide
CID 43448596
tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate
CID 176638323

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide?
The IUPAC name of 3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide (CID 172842329) is 3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide.
What is the SMILES notation for 3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide?
The canonical SMILES for 3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide is CC=CCNc1c(N)cc(C(N)=O)cc1OCCCOC.
What is the InChIKey of 3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide?
The InChIKey is WYOBMWIRVAHUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-4-6-18-14-12(16)9-11(15(17)19)10-13(14)21-8-5-7-20-2/h3-4,9-10,18H,5-8,16H2,1-2H3,(H2,17,19).
What are the key properties of 3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide?
3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide has a molecular weight of 293.37 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide is sourced from PubChem (CID 172842329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).