N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide

C33H43FN4O — CID 139806971

IUPACN-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCN(CCN1CCN(c2ccccc2F)CC1)c1ccccc1
InChIInChI=1S/C33H43FN4O/c1-25(2)28-13-10-14-29(26(3)4)33(28)35-32(39)17-18-37(27-11-6-5-7-12-27)22-19-36-20-23-38(24-21-36)31-16-9-8-15-30(31)34/h5-16,25-26H,17-24H2,1-4H3,(H,35,39)
InChIKeyHVLXKTIPDFSSGZ-UHFFFAOYSA-N
MW530.73 g/mol
LogP6.73
Rot. Bonds11

About N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide

N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide (PubChem CID 139806971) has the molecular formula C33H43FN4O and a molecular weight of 530.73 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide
PubChem CID139806971
Molecular FormulaC33H43FN4O
Molecular Weight530.73 g/mol
Exact Mass530.34
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCN(CCN1CCN(c2ccccc2F)CC1)c1ccccc1
InChIInChI=1S/C33H43FN4O/c1-25(2)28-13-10-14-29(26(3)4)33(28)35-32(39)17-18-37(27-11-6-5-7-12-27)22-19-36-20-23-38(24-21-36)31-16-9-8-15-30(31)34/h5-16,25-26H,17-24H2,1-4H3,(H,35,39)
InChIKeyHVLXKTIPDFSSGZ-UHFFFAOYSA-N
XLogP6.73
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 4797794
N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 27150835
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2654094
3-(N-ethylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 109036517
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 8726239
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methylpropyl)propanamide
CID 109012608
N-[2,6-di(propan-2-yl)phenyl]-3-(4-formylpiperazin-1-yl)propanamide
CID 109018076
N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide
CID 139806920
methyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109029947
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)propanamide
CID 771783
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 40696125
N-(3-fluorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 740647

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide (CID 139806971) is N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCN(CCN1CCN(c2ccccc2F)CC1)c1ccccc1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide?
The InChIKey is HVLXKTIPDFSSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN4O/c1-25(2)28-13-10-14-29(26(3)4)33(28)35-32(39)17-18-37(27-11-6-5-7-12-27)22-19-36-20-23-38(24-21-36)31-16-9-8-15-30(31)34/h5-16,25-26H,17-24H2,1-4H3,(H,35,39).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide?
N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide has a molecular weight of 530.73 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide is sourced from PubChem (CID 139806971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).