2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid

C19H25N3O5 — CID 50782127

IUPAC2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)C3CCC3)c(C(=O)O)c2)CC1
InChIInChI=1S/C19H25N3O5/c1-2-27-19(26)22-10-8-21(9-11-22)14-6-7-16(15(12-14)18(24)25)20-17(23)13-4-3-5-13/h6-7,12-13H,2-5,8-11H2,1H3,(H,20,23)(H,24,25)
InChIKeyWCPXPOAWRPEVTD-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.40
Rot. Bonds5

About 2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid

2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid (PubChem CID 50782127) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
PubChem CID50782127
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)C3CCC3)c(C(=O)O)c2)CC1
InChIInChI=1S/C19H25N3O5/c1-2-27-19(26)22-10-8-21(9-11-22)14-6-7-16(15(12-14)18(24)25)20-17(23)13-4-3-5-13/h6-7,12-13H,2-5,8-11H2,1H3,(H,20,23)(H,24,25)
InChIKeyWCPXPOAWRPEVTD-UHFFFAOYSA-N
XLogP2.40
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid
CID 50782275
2-(cyclobutanecarbonylamino)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzoic acid
CID 50782508
4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
CID 107877072
ethyl 4-[(4-pyrrolidin-1-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 41491893
2-(cyclopropanecarbonylamino)-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 93065765
5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid
CID 50782827
5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid
CID 50782148
5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054136
5-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054137
5-chloro-2-(cyclobutanecarbonylamino)benzoic acid
CID 16775751
tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate
CID 54364739
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid
CID 143958593

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid (CID 50782127) is 2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid is CCOC(=O)N1CCN(c2ccc(NC(=O)C3CCC3)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid?
The InChIKey is WCPXPOAWRPEVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-2-27-19(26)22-10-8-21(9-11-22)14-6-7-16(15(12-14)18(24)25)20-17(23)13-4-3-5-13/h6-7,12-13H,2-5,8-11H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid?
2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid has a molecular weight of 375.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 50782127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).