5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid

C28H29N3O3 — CID 50782148

IUPAC5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid
SMILESO=C(O)c1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1NC(=O)C1CC1
InChIInChI=1S/C28H29N3O3/c32-27(22-11-12-22)29-25-14-13-23(19-24(25)28(33)34)30-15-17-31(18-16-30)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,13-14,19,22,26H,11-12,15-18H2,(H,29,32)(H,33,34)
InChIKeyPQAFKRHQMLVQQF-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.64
Rot. Bonds7

About 5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid

5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid (PubChem CID 50782148) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid
PubChem CID50782148
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid
SMILESO=C(O)c1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1NC(=O)C1CC1
InChIInChI=1S/C28H29N3O3/c32-27(22-11-12-22)29-25-14-13-23(19-24(25)28(33)34)30-15-17-31(18-16-30)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,13-14,19,22,26H,11-12,15-18H2,(H,29,32)(H,33,34)
InChIKeyPQAFKRHQMLVQQF-UHFFFAOYSA-N
XLogP4.64
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid
CID 50782275
2-(cyclopropanecarbonylamino)-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 93065765
2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 50782127
2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid
CID 67163554
2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid
CID 177332987
2-(cyclobutanecarbonylamino)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzoic acid
CID 50782508
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid
CID 50782232
2-amino-5-hydroxybenzoic acid;2-(cyclopropanecarbonylamino)-5-hydroxybenzoic acid
CID 159148469
2-(cyclopropanecarbonylamino)-5-(dimethylamino)benzoic acid
CID 50782758
3-(cyclopropanecarbonylamino)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)naphthalene-2-carboxamide
CID 41399571
5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid
CID 50782827
N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 2988050

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid?
The IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid (CID 50782148) is 5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid.
What is the SMILES notation for 5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid?
The canonical SMILES for 5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid is O=C(O)c1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1NC(=O)C1CC1.
What is the InChIKey of 5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid?
The InChIKey is PQAFKRHQMLVQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c32-27(22-11-12-22)29-25-14-13-23(19-24(25)28(33)34)30-15-17-31(18-16-30)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,13-14,19,22,26H,11-12,15-18H2,(H,29,32)(H,33,34).
What are the key properties of 5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid?
5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid has a molecular weight of 455.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid is sourced from PubChem (CID 50782148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).