2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide

C29H31N3O3 — CID 1057849

IUPAC2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1
InChIInChI=1S/C29H31N3O3/c1-29(2,3)28(34)30-20-12-14-21(15-13-20)31-16-18-32(19-17-31)27(33)26-22-8-4-6-10-24(22)35-25-11-7-5-9-23(25)26/h4-15,26H,16-19H2,1-3H3,(H,30,34)
InChIKeyOMFWDZZXEPGZJZ-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.26
Rot. Bonds3

About 2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide

2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide (PubChem CID 1057849) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide
PubChem CID1057849
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1
InChIInChI=1S/C29H31N3O3/c1-29(2,3)28(34)30-20-12-14-21(15-13-20)31-16-18-32(19-17-31)27(33)26-22-8-4-6-10-24(22)35-25-11-7-5-9-23(25)26/h4-15,26H,16-19H2,1-3H3,(H,30,34)
InChIKeyOMFWDZZXEPGZJZ-UHFFFAOYSA-N
XLogP5.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]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

2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 1057877
1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
CID 1058024
ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate
CID 1058018
2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide
CID 4028565
3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 1057861
1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
CID 3494110
[4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 2862465
(4-methylpiperidin-1-yl)-[1-(9H-xanthene-9-carbonyl)piperidin-4-yl]methanone
CID 55950323
methyl 1-(9H-xanthene-9-carbonyl)piperidine-4-carboxylate
CID 1147765
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 90506717
2,2-dimethyl-N-[4-(2-methylmorpholin-4-yl)phenyl]propanamide
CID 110637241
N-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide
CID 108964923

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide (CID 1057849) is 2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide is CC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide?
The InChIKey is OMFWDZZXEPGZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-29(2,3)28(34)30-20-12-14-21(15-13-20)31-16-18-32(19-17-31)27(33)26-22-8-4-6-10-24(22)35-25-11-7-5-9-23(25)26/h4-15,26H,16-19H2,1-3H3,(H,30,34).
What are the key properties of 2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide?
2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide has a molecular weight of 469.59 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide is sourced from PubChem (CID 1057849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).