5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide

C28H36N4O4 — CID 4007394

IUPAC5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1ccccc1N1CCN(c2ccc(NC(=O)C3CCC3)cc2C(=O)NCC2CCCO2)CC1
InChIInChI=1S/C28H36N4O4/c1-35-26-10-3-2-9-25(26)32-15-13-31(14-16-32)24-12-11-21(30-27(33)20-6-4-7-20)18-23(24)28(34)29-19-22-8-5-17-36-22/h2-3,9-12,18,20,22H,4-8,13-17,19H2,1H3,(H,29,34)(H,30,33)
InChIKeyCJYPEAYAXNCTOO-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.67
Rot. Bonds8

About 5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide

5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4007394) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID4007394
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1ccccc1N1CCN(c2ccc(NC(=O)C3CCC3)cc2C(=O)NCC2CCCO2)CC1
InChIInChI=1S/C28H36N4O4/c1-35-26-10-3-2-9-25(26)32-15-13-31(14-16-32)24-12-11-21(30-27(33)20-6-4-7-20)18-23(24)28(34)29-19-22-8-5-17-36-22/h2-3,9-12,18,20,22H,4-8,13-17,19H2,1H3,(H,29,34)(H,30,33)
InChIKeyCJYPEAYAXNCTOO-UHFFFAOYSA-N
XLogP3.67
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(cyclopentanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1063749
5-(cyclopentanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1063748
5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 5177312
5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 4992550
5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 3929795
5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 4643253
5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1065756
5-[(2,4-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 42756145
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 42756148
5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 42756404
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087
5-(cyclopropanecarbonylamino)-N-[[(2S)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055088

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide (CID 4007394) is 5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)C3CCC3)cc2C(=O)NCC2CCCO2)CC1.
What is the InChIKey of 5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is CJYPEAYAXNCTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-35-26-10-3-2-9-25(26)32-15-13-31(14-16-32)24-12-11-21(30-27(33)20-6-4-7-20)18-23(24)28(34)29-19-22-8-5-17-36-22/h2-3,9-12,18,20,22H,4-8,13-17,19H2,1H3,(H,29,34)(H,30,33).
What are the key properties of 5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide?
5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 492.62 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4007394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).