2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide

C29H42N4O3 — CID 42659894

IUPAC2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide
SMILESCCCCCCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)NCCCOC)c1
InChIInChI=1S/C29H42N4O3/c1-3-4-5-9-13-28(34)31-25-14-15-27(26(22-25)29(35)30-16-10-21-36-2)33-19-17-32(18-20-33)23-24-11-7-6-8-12-24/h6-8,11-12,14-15,22H,3-5,9-10,13,16-21,23H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyHVSZZBRTGAZWOZ-UHFFFAOYSA-N
MW494.68 g/mol
LogP4.68
Rot. Bonds14

About 2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide

2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide (PubChem CID 42659894) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide
PubChem CID42659894
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide
SMILESCCCCCCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)NCCCOC)c1
InChIInChI=1S/C29H42N4O3/c1-3-4-5-9-13-28(34)31-25-14-15-27(26(22-25)29(35)30-16-10-21-36-2)33-19-17-32(18-20-33)23-24-11-7-6-8-12-24/h6-8,11-12,14-15,22H,3-5,9-10,13,16-21,23H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyHVSZZBRTGAZWOZ-UHFFFAOYSA-N
XLogP4.68
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(hexanoylamino)-N-(3-methoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 3930160
2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide
CID 42752940
N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(nonanoylamino)benzamide
CID 4693028
N-(3-methoxypropyl)-5-(pentanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5149607
2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
CID 3504556
2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
CID 42753062
N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 42752944
5-(decanoylamino)-N-(2-methoxyethyl)-2-piperidin-1-ylbenzamide
CID 4643650
5-(decanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4603623
5-(butanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
CID 3541895
N-(3-ethoxypropyl)-5-(nonanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5037032
N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(pentanoylamino)benzamide
CID 4020156

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide (CID 42659894) is 2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide is CCCCCCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)NCCCOC)c1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide?
The InChIKey is HVSZZBRTGAZWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O3/c1-3-4-5-9-13-28(34)31-25-14-15-27(26(22-25)29(35)30-16-10-21-36-2)33-19-17-32(18-20-33)23-24-11-7-6-8-12-24/h6-8,11-12,14-15,22H,3-5,9-10,13,16-21,23H2,1-2H3,(H,30,35)(H,31,34).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide?
2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide has a molecular weight of 494.68 g/mol, XLogP of 4.68, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 42659894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).