tert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate

C25H35N3O2 — CID 59683602

IUPACtert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate
SMILESCc1ccc(-c2ccncc2)cc1CNC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H35N3O2/c1-18-6-7-20(19-12-14-26-15-13-19)16-21(18)17-27-22-8-10-23(11-9-22)28(5)24(29)30-25(2,3)4/h6-7,12-16,22-23,27H,8-11,17H2,1-5H3
InChIKeyHRBVRLOFPFAPGK-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.32
Rot. Bonds5

About tert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate

tert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate (PubChem CID 59683602) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate
PubChem CID59683602
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Nametert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate
SMILESCc1ccc(-c2ccncc2)cc1CNC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H35N3O2/c1-18-6-7-20(19-12-14-26-15-13-19)16-21(18)17-27-22-8-10-23(11-9-22)28(5)24(29)30-25(2,3)4/h6-7,12-16,22-23,27H,8-11,17H2,1-5H3
InChIKeyHRBVRLOFPFAPGK-UHFFFAOYSA-N
XLogP5.32
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-Di-p-tolyl-penta-2,4-dienoic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14347362
(E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 145100154
(E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 145100160
(E)-N-methyl-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enamide
CID 162352561
[4-(6-Fluoro-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylcarbamoyl)-cyclohexylmethyl]-carbamic acid tert-butyl ester
CID 44289698
tert-butyl N-[4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854610
tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854611
Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377
(E)-N-[5-[4-[[benzyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 155512117
(E)-N-[5-[4-[[2-(4-methylphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 155516301
(E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 155532060
(E)-N-cyclopropyl-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enamide
CID 164627025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate (CID 59683602) is tert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate is Cc1ccc(-c2ccncc2)cc1CNC1CCC(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate?
The InChIKey is HRBVRLOFPFAPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-18-6-7-20(19-12-14-26-15-13-19)16-21(18)17-27-22-8-10-23(11-9-22)28(5)24(29)30-25(2,3)4/h6-7,12-16,22-23,27H,8-11,17H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate?
tert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate has a molecular weight of 409.57 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 59683602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).