tert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate

C25H38N2O2 — CID 90806410

IUPACtert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
SMILESCC1=C(C=Cc2cccc(C(N)CCNC(=O)OC(C)(C)C)c2)C(C)(C)CCC1
InChIInChI=1S/C25H38N2O2/c1-18-9-8-15-25(5,6)21(18)13-12-19-10-7-11-20(17-19)22(26)14-16-27-23(28)29-24(2,3)4/h7,10-13,17,22H,8-9,14-16,26H2,1-6H3,(H,27,28)
InChIKeyGHHGEFGQWLQKFO-UHFFFAOYSA-N
MW398.59 g/mol
LogP6.14
Rot. Bonds6

About tert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate

tert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate (PubChem CID 90806410) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is tert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
PubChem CID90806410
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Nametert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
SMILESCC1=C(C=Cc2cccc(C(N)CCNC(=O)OC(C)(C)C)c2)C(C)(C)CCC1
InChIInChI=1S/C25H38N2O2/c1-18-9-8-15-25(5,6)21(18)13-12-19-10-7-11-20(17-19)22(26)14-16-27-23(28)29-24(2,3)4/h7,10-13,17,22H,8-9,14-16,26H2,1-6H3,(H,27,28)
InChIKeyGHHGEFGQWLQKFO-UHFFFAOYSA-N
XLogP6.14
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
CID 68938321
tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
CID 68941377
9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
CID 68941710
3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile
CID 91565228
1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol
CID 90747503
tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate
CID 99909259
tert-butyl N-[(3S)-3-fluoro-3-(3-fluorophenyl)propyl]carbamate
CID 141111564
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl N-[3-amino-4-hydroxy-4-(3-hydroxyphenyl)butyl]carbamate
CID 83930271
4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile
CID 91582528
lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde
CID 160971183
tert-butyl N-[2-amino-2-(3-methoxyphenyl)ethyl]carbamate;hydrochloride
CID 86767626

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate (CID 90806410) is tert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate is CC1=C(C=Cc2cccc(C(N)CCNC(=O)OC(C)(C)C)c2)C(C)(C)CCC1.
What is the InChIKey of tert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate?
The InChIKey is GHHGEFGQWLQKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-18-9-8-15-25(5,6)21(18)13-12-19-10-7-11-20(17-19)22(26)14-16-27-23(28)29-24(2,3)4/h7,10-13,17,22H,8-9,14-16,26H2,1-6H3,(H,27,28).
What are the key properties of tert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate?
tert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate has a molecular weight of 398.59 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate is sourced from PubChem (CID 90806410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).