2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid

C17H26N2O2 — CID 63927007

IUPAC2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid
SMILESCCCNC(CN(C)c1ccc(C)cc1)(C(=O)O)C1CC1
InChIInChI=1S/C17H26N2O2/c1-4-11-18-17(16(20)21,14-7-8-14)12-19(3)15-9-5-13(2)6-10-15/h5-6,9-10,14,18H,4,7-8,11-12H2,1-3H3,(H,20,21)
InChIKeyFNMWGDSKRUWHSM-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.66
Rot. Bonds8

About 2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid

2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid (PubChem CID 63927007) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid
PubChem CID63927007
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid
SMILESCCCNC(CN(C)c1ccc(C)cc1)(C(=O)O)C1CC1
InChIInChI=1S/C17H26N2O2/c1-4-11-18-17(16(20)21,14-7-8-14)12-19(3)15-9-5-13(2)6-10-15/h5-6,9-10,14,18H,4,7-8,11-12H2,1-3H3,(H,20,21)
InChIKeyFNMWGDSKRUWHSM-UHFFFAOYSA-N
XLogP2.66
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-2-(ethylamino)-3-(4-methoxy-N-methylanilino)propanoic acid
CID 63919243
2-cyclopropyl-3-[1-cyclopropylethyl(methyl)amino]-2-(propylamino)propanoic acid
CID 63909146
2-cyclopropyl-3-[methyl(4-methylpentan-2-yl)amino]-2-(propylamino)propanoic acid
CID 63922289
methyl 2-cyclopropyl-2-(ethylamino)-3-(N-methylanilino)propanoate
CID 63906606
2-cyclopropyl-3-[1-methoxypropan-2-yl(methyl)amino]-2-(propylamino)propanoic acid
CID 63910353
2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid
CID 62271788
2-cyclopropyl-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)propanoic acid
CID 63909168
2-cyclopropyl-3-[cyclopropyl(cyclopropylmethyl)amino]-2-(propylamino)propanoic acid
CID 64521042
2-cyclopropyl-3-[methyl(2-propan-2-yloxyethyl)amino]-2-(propylamino)propanoic acid
CID 81074286
2-cyclopropyl-3-(N,2-dimethylanilino)-2-(methylamino)propanoic acid
CID 63919631
2-cyclopropyl-3-[2-ethoxyethyl(ethyl)amino]-2-(propylamino)propanoic acid
CID 63925030
2-cyclopropyl-3-[2-methoxyethyl(propan-2-yl)amino]-2-(propylamino)propanoic acid
CID 82959915

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid (CID 63927007) is 2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid is CCCNC(CN(C)c1ccc(C)cc1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid?
The InChIKey is FNMWGDSKRUWHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-11-18-17(16(20)21,14-7-8-14)12-19(3)15-9-5-13(2)6-10-15/h5-6,9-10,14,18H,4,7-8,11-12H2,1-3H3,(H,20,21).
What are the key properties of 2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid?
2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid is sourced from PubChem (CID 63927007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).