4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide

C28H37N5O4 — CID 42677195

IUPAC4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCOCCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1)C(=O)C1CCC1
InChIInChI=1S/C28H37N5O4/c1-21-6-8-24(9-7-21)30-28(36)32-16-14-31(15-17-32)25-12-10-23(11-13-25)29-26(34)20-33(18-19-37-2)27(35)22-4-3-5-22/h6-13,22H,3-5,14-20H2,1-2H3,(H,29,34)(H,30,36)
InChIKeyPFBMEUDHEYNXGD-UHFFFAOYSA-N
MW507.64 g/mol
LogP3.56
Rot. Bonds9

About 4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide

4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 42677195) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID42677195
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Name4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCOCCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1)C(=O)C1CCC1
InChIInChI=1S/C28H37N5O4/c1-21-6-8-24(9-7-21)30-28(36)32-16-14-31(15-17-32)25-12-10-23(11-13-25)29-26(34)20-33(18-19-37-2)27(35)22-4-3-5-22/h6-13,22H,3-5,14-20H2,1-2H3,(H,29,34)(H,30,36)
InChIKeyPFBMEUDHEYNXGD-UHFFFAOYSA-N
XLogP3.56
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.56
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

N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 42676144
4-[4-[[2-[cyclopentanecarbonyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677240
4-[4-[[2-[cyclopropanecarbonyl(propyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42676579
2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676763
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677224
4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42676603
N-tert-butyl-4-[4-[[2-[cyclopropanecarbonyl(propyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677163
N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide
CID 42676346
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 42734787
N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]cyclopentanecarboxamide
CID 8960463
4-methoxy-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676137

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide (CID 42677195) is 4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide is COCCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1)C(=O)C1CCC1.
What is the InChIKey of 4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is PFBMEUDHEYNXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-21-6-8-24(9-7-21)30-28(36)32-16-14-31(15-17-32)25-12-10-23(11-13-25)29-26(34)20-33(18-19-37-2)27(35)22-4-3-5-22/h6-13,22H,3-5,14-20H2,1-2H3,(H,29,34)(H,30,36).
What are the key properties of 4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42677195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).