2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide

C28H39N5O4 — CID 42676763

IUPAC2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCOCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C28H39N5O4/c1-21-6-8-22(9-7-21)26(35)32-16-14-31(15-17-32)24-12-10-23(11-13-24)29-25(34)20-33(18-19-37-5)27(36)30-28(2,3)4/h6-13H,14-20H2,1-5H3,(H,29,34)(H,30,36)
InChIKeyRCFPJBGCOPPSAS-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.35
Rot. Bonds8

About 2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide

2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 42676763) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID42676763
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC Name2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCOCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C28H39N5O4/c1-21-6-8-22(9-7-21)26(35)32-16-14-31(15-17-32)24-12-10-23(11-13-24)29-25(34)20-33(18-19-37-5)27(36)30-28(2,3)4/h6-13H,14-20H2,1-5H3,(H,29,34)(H,30,36)
InChIKeyRCFPJBGCOPPSAS-UHFFFAOYSA-N
XLogP3.35
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.35
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

4-methoxy-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676137
N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 42676144
4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676145
4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677195
2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676767
4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676466
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[2-methoxyethyl(propan-2-ylcarbamoyl)amino]acetamide
CID 42676781
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676324
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide
CID 42676346
N-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677149
2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676775

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (CID 42676763) is 2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is COCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is RCFPJBGCOPPSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-21-6-8-22(9-7-21)26(35)32-16-14-31(15-17-32)24-12-10-23(11-13-24)29-25(34)20-33(18-19-37-5)27(36)30-28(2,3)4/h6-13H,14-20H2,1-5H3,(H,29,34)(H,30,36).
What are the key properties of 2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 509.65 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 42676763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).