4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide

C24H37N5O3 — CID 42675159

IUPAC4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESC=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)C)CC2)cc1)C(=O)CC(C)C
InChIInChI=1S/C24H37N5O3/c1-6-11-29(23(31)16-18(2)3)17-22(30)26-20-7-9-21(10-8-20)27-12-14-28(15-13-27)24(32)25-19(4)5/h6-10,18-19H,1,11-17H2,2-5H3,(H,25,32)(H,26,30)
InChIKeyRFZYPZAHJPMIOG-UHFFFAOYSA-N
MW443.59 g/mol
LogP2.93
Rot. Bonds9

About 4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 42675159) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID42675159
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC Name4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESC=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)C)CC2)cc1)C(=O)CC(C)C
InChIInChI=1S/C24H37N5O3/c1-6-11-29(23(31)16-18(2)3)17-22(30)26-20-7-9-21(10-8-20)27-12-14-28(15-13-27)24(32)25-19(4)5/h6-10,18-19H,1,11-17H2,2-5H3,(H,25,32)(H,26,30)
InChIKeyRFZYPZAHJPMIOG-UHFFFAOYSA-N
XLogP2.93
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.93
H-Bond Donors ≤ 52
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
4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679567
N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide
CID 42676346
N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42676735
N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-3-methyl-N-propylbutanamide
CID 42676189
4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42675522
2-[acetyl(2-methylpropyl)amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 113158964
4-[4-(dimethylamino)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 113078773
N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42676678
2-[2-hydroxyethyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 111496595
4-(4-tert-butylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 113076586
2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 42676227

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 42675159) is 4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide is C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)C)CC2)cc1)C(=O)CC(C)C.
What is the InChIKey of 4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is RFZYPZAHJPMIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3/c1-6-11-29(23(31)16-18(2)3)17-22(30)26-20-7-9-21(10-8-20)27-12-14-28(15-13-27)24(32)25-19(4)5/h6-10,18-19H,1,11-17H2,2-5H3,(H,25,32)(H,26,30).
What are the key properties of 4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42675159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).