tert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate

C25H30Cl2IN3O3 — CID 68534877

IUPACtert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate
SMILESCN(CC1(c2ccc(I)cc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H30Cl2IN3O3/c1-24(2,3)34-23(33)31-11-9-25(10-12-31,17-5-7-20(28)8-6-17)16-30(4)22(32)29-21-14-18(26)13-19(27)15-21/h5-8,13-15H,9-12,16H2,1-4H3,(H,29,32)
InChIKeyCTPGWFYPSBXXGQ-UHFFFAOYSA-N
MW618.34 g/mol
LogP7.03
Rot. Bonds4

About tert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate

tert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate (PubChem CID 68534877) has the molecular formula C25H30Cl2IN3O3 and a molecular weight of 618.34 g/mol. Its IUPAC name is tert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate
PubChem CID68534877
Molecular FormulaC25H30Cl2IN3O3
Molecular Weight618.34 g/mol
Exact Mass617.07
IUPAC Nametert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate
SMILESCN(CC1(c2ccc(I)cc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H30Cl2IN3O3/c1-24(2,3)34-23(33)31-11-9-25(10-12-31,17-5-7-20(28)8-6-17)16-30(4)22(32)29-21-14-18(26)13-19(27)15-21/h5-8,13-15H,9-12,16H2,1-4H3,(H,29,32)
InChIKeyCTPGWFYPSBXXGQ-UHFFFAOYSA-N
XLogP7.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.34
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 2815818
tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate
CID 20609031
tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
CID 90225387
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 68932144
tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 130315680
tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 70883065
tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate
CID 91424142
tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 11602444
tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 87665157
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 4-(4-chlorophenyl)-3-ethyl-4-hydroxypiperidine-1-carboxylate
CID 66757895

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate (CID 68534877) is tert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate is CN(CC1(c2ccc(I)cc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate?
The InChIKey is CTPGWFYPSBXXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2IN3O3/c1-24(2,3)34-23(33)31-11-9-25(10-12-31,17-5-7-20(28)8-6-17)16-30(4)22(32)29-21-14-18(26)13-19(27)15-21/h5-8,13-15H,9-12,16H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate?
tert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate has a molecular weight of 618.34 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 68534877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).