2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid

C18H25N3O3 — CID 178109670

IUPAC2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid
SMILESC[C@H]1CN(c2ccc(NC(=O)CCC3CC3)c(C(=O)O)c2)CCN1
InChIInChI=1S/C18H25N3O3/c1-12-11-21(9-8-19-12)14-5-6-16(15(10-14)18(23)24)20-17(22)7-4-13-2-3-13/h5-6,10,12-13,19H,2-4,7-9,11H2,1H3,(H,20,22)(H,23,24)/t12-/m0/s1
InChIKeyHKGNMMMMEZBWGW-LBPRGKRZSA-N
MW331.42 g/mol
LogP2.31
Rot. Bonds6

About 2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid

2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid (PubChem CID 178109670) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid
PubChem CID178109670
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid
SMILESC[C@H]1CN(c2ccc(NC(=O)CCC3CC3)c(C(=O)O)c2)CCN1
InChIInChI=1S/C18H25N3O3/c1-12-11-21(9-8-19-12)14-5-6-16(15(10-14)18(23)24)20-17(22)7-4-13-2-3-13/h5-6,10,12-13,19H,2-4,7-9,11H2,1H3,(H,20,22)(H,23,24)/t12-/m0/s1
InChIKeyHKGNMMMMEZBWGW-LBPRGKRZSA-N
XLogP2.31
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid?
The IUPAC name of 2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid (CID 178109670) is 2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid is C[C@H]1CN(c2ccc(NC(=O)CCC3CC3)c(C(=O)O)c2)CCN1.
What is the InChIKey of 2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid?
The InChIKey is HKGNMMMMEZBWGW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12-11-21(9-8-19-12)14-5-6-16(15(10-14)18(23)24)20-17(22)7-4-13-2-3-13/h5-6,10,12-13,19H,2-4,7-9,11H2,1H3,(H,20,22)(H,23,24)/t12-/m0/s1.
What are the key properties of 2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid?
2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid has a molecular weight of 331.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 178109670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).