N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide

C27H32N4O3 — CID 42676346

IUPACN-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide
SMILESC=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)C(=O)C1CC1
InChIInChI=1S/C27H32N4O3/c1-3-14-31(27(34)22-8-9-22)19-25(32)28-23-10-12-24(13-11-23)29-15-17-30(18-16-29)26(33)21-6-4-20(2)5-7-21/h3-7,10-13,22H,1,8-9,14-19H2,2H3,(H,28,32)
InChIKeyUGUXMHCTNNWEPX-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.32
Rot. Bonds8

About N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide

N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide (PubChem CID 42676346) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide
PubChem CID42676346
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC NameN-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide
SMILESC=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)C(=O)C1CC1
InChIInChI=1S/C27H32N4O3/c1-3-14-31(27(34)22-8-9-22)19-25(32)28-23-10-12-24(13-11-23)29-15-17-30(18-16-29)26(33)21-6-4-20(2)5-7-21/h3-7,10-13,22H,1,8-9,14-19H2,2H3,(H,28,32)
InChIKeyUGUXMHCTNNWEPX-UHFFFAOYSA-N
XLogP3.32
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42676603
N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 42676144
N-[(4-fluorophenyl)methyl]-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclopropanecarboxamide
CID 42676212
2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 42676227
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677195
N-benzyl-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclopentanecarboxamide
CID 42676161
2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676767
2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676775
2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676763
4-[4-[[2-[cyclopentanecarbonyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677240
4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42675159

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide?
The IUPAC name of N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide (CID 42676346) is N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide.
What is the SMILES notation for N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide?
The canonical SMILES for N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide is C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)C(=O)C1CC1.
What is the InChIKey of N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide?
The InChIKey is UGUXMHCTNNWEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-3-14-31(27(34)22-8-9-22)19-25(32)28-23-10-12-24(13-11-23)29-15-17-30(18-16-29)26(33)21-6-4-20(2)5-7-21/h3-7,10-13,22H,1,8-9,14-19H2,2H3,(H,28,32).
What are the key properties of N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide?
N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide has a molecular weight of 460.58 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide is sourced from PubChem (CID 42676346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).