4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one

C22H29Cl2N5O3 — CID 143241016

IUPAC4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(O)Nc2cccc(Cl)c2Cl)[nH]1
InChIInChI=1S/C22H29Cl2N5O3/c1-21(2,3)15-11-12(18(30)29-10-9-25-19(31)22(29,4)5)17(27-15)28-20(32)26-14-8-6-7-13(23)16(14)24/h6-8,11,20,26-28,32H,9-10H2,1-5H3,(H,25,31)
InChIKeyHOMUNAQOAXAGLT-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.77
Rot. Bonds5

About 4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one

4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 143241016) has the molecular formula C22H29Cl2N5O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is 4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID143241016
Molecular FormulaC22H29Cl2N5O3
Molecular Weight482.41 g/mol
Exact Mass481.16
IUPAC Name4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(O)Nc2cccc(Cl)c2Cl)[nH]1
InChIInChI=1S/C22H29Cl2N5O3/c1-21(2,3)15-11-12(18(30)29-10-9-25-19(31)22(29,4)5)17(27-15)28-20(32)26-14-8-6-7-13(23)16(14)24/h6-8,11,20,26-28,32H,9-10H2,1-5H3,(H,25,31)
InChIKeyHOMUNAQOAXAGLT-UHFFFAOYSA-N
XLogP3.77
TPSA109.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one (CID 143241016) is 4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(O)Nc2cccc(Cl)c2Cl)[nH]1.
What is the InChIKey of 4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is HOMUNAQOAXAGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N5O3/c1-21(2,3)15-11-12(18(30)29-10-9-25-19(31)22(29,4)5)17(27-15)28-20(32)26-14-8-6-7-13(23)16(14)24/h6-8,11,20,26-28,32H,9-10H2,1-5H3,(H,25,31).
What are the key properties of 4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 482.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-2-[[(2,3-dichloroanilino)-hydroxymethyl]amino]-1H-pyrrole-3-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 143241016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).