N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide

C28H31N3O3 — CID 2947141

IUPACN-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(OC(C)C)c3)cc2)CC1
InChIInChI=1S/C28H31N3O3/c1-20(2)34-25-9-6-8-22(19-25)27(32)29-23-11-13-24(14-12-23)30-15-17-31(18-16-30)28(33)26-10-5-4-7-21(26)3/h4-14,19-20H,15-18H2,1-3H3,(H,29,32)
InChIKeyZIQOTPFVJFBXON-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.00
Rot. Bonds6

About N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide

N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide (PubChem CID 2947141) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide
PubChem CID2947141
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(OC(C)C)c3)cc2)CC1
InChIInChI=1S/C28H31N3O3/c1-20(2)34-25-9-6-8-22(19-25)27(32)29-23-11-13-24(14-12-23)30-15-17-31(18-16-30)28(33)26-10-5-4-7-21(26)3/h4-14,19-20H,15-18H2,1-3H3,(H,29,32)
InChIKeyZIQOTPFVJFBXON-UHFFFAOYSA-N
XLogP5.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide (CID 2947141) is N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(OC(C)C)c3)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide?
The InChIKey is ZIQOTPFVJFBXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-20(2)34-25-9-6-8-22(19-25)27(32)29-23-11-13-24(14-12-23)30-15-17-31(18-16-30)28(33)26-10-5-4-7-21(26)3/h4-14,19-20H,15-18H2,1-3H3,(H,29,32).
What are the key properties of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide?
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide has a molecular weight of 457.57 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 2947141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).