2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide

C27H31N5O3 — CID 42762456

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide
SMILESCCC(=O)Nc1ccc(N2CCN(c3ccccc3OC)CC2)c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C27H31N5O3/c1-3-26(33)30-21-10-11-23(22(17-21)27(34)29-19-20-7-6-12-28-18-20)31-13-15-32(16-14-31)24-8-4-5-9-25(24)35-2/h4-12,17-18H,3,13-16,19H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyKHVWPYAJXMVYJX-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.70
Rot. Bonds8

About 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide

2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42762456) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID42762456
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide
SMILESCCC(=O)Nc1ccc(N2CCN(c3ccccc3OC)CC2)c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C27H31N5O3/c1-3-26(33)30-21-10-11-23(22(17-21)27(34)29-19-20-7-6-12-28-18-20)31-13-15-32(16-14-31)24-8-4-5-9-25(24)35-2/h4-12,17-18H,3,13-16,19H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyKHVWPYAJXMVYJX-UHFFFAOYSA-N
XLogP3.70
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.70
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

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyridin-3-ylmethylcarbamoyl)phenyl]naphthalene-1-carboxamide
CID 1054189
5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 1054188
5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 42762459
5-[(4-tert-butylbenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 3450416
N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)benzamide
CID 3294250
N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide
CID 1064740
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46362995
N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 4687386
5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3565493
5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756056
N-benzyl-5-[(2-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 3941984
N-benzyl-5-[(2,4-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 1064743

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide (CID 42762456) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide is CCC(=O)Nc1ccc(N2CCN(c3ccccc3OC)CC2)c(C(=O)NCc2cccnc2)c1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is KHVWPYAJXMVYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-3-26(33)30-21-10-11-23(22(17-21)27(34)29-19-20-7-6-12-28-18-20)31-13-15-32(16-14-31)24-8-4-5-9-25(24)35-2/h4-12,17-18H,3,13-16,19H2,1-2H3,(H,29,34)(H,30,33).
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide?
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 473.58 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42762456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).