N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide

C29H34N4O3 — CID 4687386

IUPACN-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide
SMILESCOc1ccccc1N1CCN(c2ccc(NC(=O)C(C)C)cc2C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C29H34N4O3/c1-21(2)28(34)31-23-13-14-25(24(19-23)29(35)30-20-22-9-5-4-6-10-22)32-15-17-33(18-16-32)26-11-7-8-12-27(26)36-3/h4-14,19,21H,15-18,20H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyDGPZUBWMXNETBS-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.55
Rot. Bonds8

About N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide

N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide (PubChem CID 4687386) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide
PubChem CID4687386
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC NameN-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide
SMILESCOc1ccccc1N1CCN(c2ccc(NC(=O)C(C)C)cc2C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C29H34N4O3/c1-21(2)28(34)31-23-13-14-25(24(19-23)29(35)30-20-22-9-5-4-6-10-22)32-15-17-33(18-16-32)26-11-7-8-12-27(26)36-3/h4-14,19,21H,15-18,20H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyDGPZUBWMXNETBS-UHFFFAOYSA-N
XLogP4.55
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide
CID 1064613
N-benzyl-5-(2-methylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 1065967
N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide
CID 1064740
N-benzyl-5-[(2-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 3941984
N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide
CID 42660161
N-benzyl-5-[(2,4-dichlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42660137
N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)benzamide
CID 3294250
N-benzyl-5-[(2,4-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 1064743
N-benzyl-5-[(4-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42660178
N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 3960007
N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42757134
N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4008168

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide?
The IUPAC name of N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide (CID 4687386) is N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide.
What is the SMILES notation for N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide?
The canonical SMILES for N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)C(C)C)cc2C(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide?
The InChIKey is DGPZUBWMXNETBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-21(2)28(34)31-23-13-14-25(24(19-23)29(35)30-20-22-9-5-4-6-10-22)32-15-17-33(18-16-32)26-11-7-8-12-27(26)36-3/h4-14,19,21H,15-18,20H2,1-3H3,(H,30,35)(H,31,34).
What are the key properties of N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide?
N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide has a molecular weight of 486.62 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide is sourced from PubChem (CID 4687386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).