4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide

C30H37N5O3 — CID 70949288

IUPAC4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide
SMILESCOc1cc(C)cc(C)c1NC(=O)N1CCN(c2ccc(NC(=O)CNc3ccc(C)cc3C)cc2)CC1
InChIInChI=1S/C30H37N5O3/c1-20-6-11-26(22(3)16-20)31-19-28(36)32-24-7-9-25(10-8-24)34-12-14-35(15-13-34)30(37)33-29-23(4)17-21(2)18-27(29)38-5/h6-11,16-18,31H,12-15,19H2,1-5H3,(H,32,36)(H,33,37)
InChIKeyRZIPDNUVIFVPAF-UHFFFAOYSA-N
MW515.66 g/mol
LogP5.33
Rot. Bonds7

About 4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide

4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide (PubChem CID 70949288) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide
PubChem CID70949288
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Name4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide
SMILESCOc1cc(C)cc(C)c1NC(=O)N1CCN(c2ccc(NC(=O)CNc3ccc(C)cc3C)cc2)CC1
InChIInChI=1S/C30H37N5O3/c1-20-6-11-26(22(3)16-20)31-19-28(36)32-24-7-9-25(10-8-24)34-12-14-35(15-13-34)30(37)33-29-23(4)17-21(2)18-27(29)38-5/h6-11,16-18,31H,12-15,19H2,1-5H3,(H,32,36)(H,33,37)
InChIKeyRZIPDNUVIFVPAF-UHFFFAOYSA-N
XLogP5.33
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide
CID 58258613
2-(2-methoxy-5-methylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 9099925
4-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111468
N-(3,4-dimethoxyphenyl)-2-(2,4-dimethylanilino)acetamide
CID 9081068
3-(2,4-dimethylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109035216
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
2-(2-bromo-4-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 33163479
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 1090215
2-(3,4-dimethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 109009591
N-(4-pyrrolidin-1-ylphenyl)-4-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112439
4-(2-methoxy-5-methylphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113111363
2-(5-acetamido-2-methoxyanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 33161192

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide (CID 70949288) is 4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide is COc1cc(C)cc(C)c1NC(=O)N1CCN(c2ccc(NC(=O)CNc3ccc(C)cc3C)cc2)CC1.
What is the InChIKey of 4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide?
The InChIKey is RZIPDNUVIFVPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-20-6-11-26(22(3)16-20)31-19-28(36)32-24-7-9-25(10-8-24)34-12-14-35(15-13-34)30(37)33-29-23(4)17-21(2)18-27(29)38-5/h6-11,16-18,31H,12-15,19H2,1-5H3,(H,32,36)(H,33,37).
What are the key properties of 4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide?
4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(2,4-dimethylanilino)acetyl]amino]phenyl]-N-(2-methoxy-4,6-dimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 70949288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).