N-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide

C28H34N2O — CID 91408569

IUPACN-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide
SMILESC[C@@H](NCC=CC#CC(C)(C)CNC(=O)C1CC=CCC1)c1cccc2ccccc12
InChIInChI=1S/C28H34N2O/c1-22(25-18-12-16-23-13-8-9-17-26(23)25)29-20-11-5-10-19-28(2,3)21-30-27(31)24-14-6-4-7-15-24/h4-6,8-9,11-13,16-18,22,24,29H,7,14-15,20-21H2,1-3H3,(H,30,31)/t22-,24?/m1/s1
InChIKeyDFNHCKGPXPDUEP-LETIRJCYSA-N
MW414.59 g/mol
LogP5.55
Rot. Bonds7

About N-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide

N-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide (PubChem CID 91408569) has the molecular formula C28H34N2O and a molecular weight of 414.59 g/mol. Its IUPAC name is N-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide
PubChem CID91408569
Molecular FormulaC28H34N2O
Molecular Weight414.59 g/mol
Exact Mass414.27
IUPAC NameN-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide
SMILESC[C@@H](NCC=CC#CC(C)(C)CNC(=O)C1CC=CCC1)c1cccc2ccccc12
InChIInChI=1S/C28H34N2O/c1-22(25-18-12-16-23-13-8-9-17-26(23)25)29-20-11-5-10-19-28(2,3)21-30-27(31)24-14-6-4-7-15-24/h4-6,8-9,11-13,16-18,22,24,29H,7,14-15,20-21H2,1-3H3,(H,30,31)/t22-,24?/m1/s1
InChIKeyDFNHCKGPXPDUEP-LETIRJCYSA-N
XLogP5.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6,6-dimethyl-N-[(1R)-1-naphthalen-1-ylethyl]-7-tri(propan-2-yl)silyloxyhept-2-en-4-yn-1-amine
CID 91196178
7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-yn-1-ol
CID 91065022
N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylpent-2-en-4-yn-1-amine
CID 91425181
(E)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-en-1-ol
CID 70834153
(1S)-N-[(2S)-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide
CID 95986212
(E)-N-[(1R)-1-naphthalen-1-ylethyl]-6-trimethylsilylhex-2-en-4-yn-1-amine
CID 25005662
N-[(E)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]pent-4-ynamide
CID 89013909
(E)-N'-ethylsulfanyl-N-(1-naphthalen-1-ylethyl)hex-2-en-4-yne-1,6-diamine
CID 143626003
(E)-5-(4-bromophenyl)-N-(1-naphthalen-1-ylethyl)pent-2-en-4-yn-1-amine
CID 25006403
(E)-N-[(1R)-1-naphthalen-1-ylethyl]oct-2-en-4-yne-1,8-diamine
CID 89294620
(E)-5-(2-fluorophenyl)-N-[(1R)-1-naphthalen-1-ylethyl]pent-2-en-4-yn-1-amine
CID 25006024
methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate
CID 70834224

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide (CID 91408569) is N-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide is C[C@@H](NCC=CC#CC(C)(C)CNC(=O)C1CC=CCC1)c1cccc2ccccc12.
What is the InChIKey of N-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is DFNHCKGPXPDUEP-LETIRJCYSA-N. The full InChI is InChI=1S/C28H34N2O/c1-22(25-18-12-16-23-13-8-9-17-26(23)25)29-20-11-5-10-19-28(2,3)21-30-27(31)24-14-6-4-7-15-24/h4-6,8-9,11-13,16-18,22,24,29H,7,14-15,20-21H2,1-3H3,(H,30,31)/t22-,24?/m1/s1.
What are the key properties of N-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide?
N-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 414.59 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 91408569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).