tert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate

C26H35ClN2O2 — CID 90786978

IUPACtert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(NCCc1ccccc1)(c1cccc(Cl)c1)C1CCCCC1
InChIInChI=1S/C26H35ClN2O2/c1-25(2,3)31-24(30)29-26(21-13-8-5-9-14-21,22-15-10-16-23(27)19-22)28-18-17-20-11-6-4-7-12-20/h4,6-7,10-12,15-16,19,21,28H,5,8-9,13-14,17-18H2,1-3H3,(H,29,30)
InChIKeySEGMYLJCBQUDKU-UHFFFAOYSA-N
MW443.03 g/mol
LogP6.43
Rot. Bonds7

About tert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate

tert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate (PubChem CID 90786978) has the molecular formula C26H35ClN2O2 and a molecular weight of 443.03 g/mol. Its IUPAC name is tert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate
PubChem CID90786978
Molecular FormulaC26H35ClN2O2
Molecular Weight443.03 g/mol
Exact Mass442.24
IUPAC Nametert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(NCCc1ccccc1)(c1cccc(Cl)c1)C1CCCCC1
InChIInChI=1S/C26H35ClN2O2/c1-25(2,3)31-24(30)29-26(21-13-8-5-9-14-21,22-15-10-16-23(27)19-22)28-18-17-20-11-6-4-7-12-20/h4,6-7,10-12,15-16,19,21,28H,5,8-9,13-14,17-18H2,1-3H3,(H,29,30)
InChIKeySEGMYLJCBQUDKU-UHFFFAOYSA-N
XLogP6.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.03
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 tert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate (CID 90786978) is tert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate is CC(C)(C)OC(=O)NC(NCCc1ccccc1)(c1cccc(Cl)c1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate?
The InChIKey is SEGMYLJCBQUDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O2/c1-25(2,3)31-24(30)29-26(21-13-8-5-9-14-21,22-15-10-16-23(27)19-22)28-18-17-20-11-6-4-7-12-20/h4,6-7,10-12,15-16,19,21,28H,5,8-9,13-14,17-18H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate?
tert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate has a molecular weight of 443.03 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate is sourced from PubChem (CID 90786978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).