tert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate

C25H33Cl2N5O5 — CID 164530078

IUPACtert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate
SMILESCc1[nH]c(C(=O)Nc2ccc(C(=O)NN)cc2OCCC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIInChI=1S/C25H33Cl2N5O5/c1-14-19(26)20(27)21(29-14)23(34)30-17-6-5-16(22(33)31-28)13-18(17)36-12-9-15-7-10-32(11-8-15)24(35)37-25(2,3)4/h5-6,13,15,29H,7-12,28H2,1-4H3,(H,30,34)(H,31,33)
InChIKeyUDRMKGAXLZQUFR-UHFFFAOYSA-N
MW554.48 g/mol
LogP4.90
Rot. Bonds7

About tert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 164530078) has the molecular formula C25H33Cl2N5O5 and a molecular weight of 554.48 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate
PubChem CID164530078
Molecular FormulaC25H33Cl2N5O5
Molecular Weight554.48 g/mol
Exact Mass553.19
IUPAC Nametert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate
SMILESCc1[nH]c(C(=O)Nc2ccc(C(=O)NN)cc2OCCC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIInChI=1S/C25H33Cl2N5O5/c1-14-19(26)20(27)21(29-14)23(34)30-17-6-5-16(22(33)31-28)13-18(17)36-12-9-15-7-10-32(11-8-15)24(35)37-25(2,3)4/h5-6,13,15,29H,7-12,28H2,1-4H3,(H,30,34)(H,31,33)
InChIKeyUDRMKGAXLZQUFR-UHFFFAOYSA-N
XLogP4.90
TPSA138.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.48
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide
CID 169426006
3,4-dichloro-5-methyl-N-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-1H-pyrrole-2-carboxamide;hydrochloride
CID 172686532
6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]pyridine-3-carboxylic acid
CID 19034100
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate
CID 114001569
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate
CID 53261979
tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 86647412
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate (CID 164530078) is tert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate is Cc1[nH]c(C(=O)Nc2ccc(C(=O)NN)cc2OCCC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl.
What is the InChIKey of tert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is UDRMKGAXLZQUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N5O5/c1-14-19(26)20(27)21(29-14)23(34)30-17-6-5-16(22(33)31-28)13-18(17)36-12-9-15-7-10-32(11-8-15)24(35)37-25(2,3)4/h5-6,13,15,29H,7-12,28H2,1-4H3,(H,30,34)(H,31,33).
What are the key properties of tert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 554.48 g/mol, XLogP of 4.90, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 164530078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).