methane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide

C27H34N2O — CID 143807874

IUPACmethane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide
SMILESC.CC(NC1CCCC(C2=CC=C(C(N)=O)C=CC2)C1)c1cccc2ccccc12
InChIInChI=1S/C26H30N2O.CH4/c1-18(24-14-6-9-20-7-2-3-13-25(20)24)28-23-12-5-11-22(17-23)19-8-4-10-21(16-15-19)26(27)29;/h2-4,6-7,9-10,13-16,18,22-23,28H,5,8,11-12,17H2,1H3,(H2,27,29);1H4
InChIKeyCZNVFVIMHRCXSJ-UHFFFAOYSA-N
MW402.58 g/mol
LogP5.98
Rot. Bonds5

About methane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide

methane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 143807874) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is methane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Namemethane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide
PubChem CID143807874
Molecular FormulaC27H34N2O
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC Namemethane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide
SMILESC.CC(NC1CCCC(C2=CC=C(C(N)=O)C=CC2)C1)c1cccc2ccccc12
InChIInChI=1S/C26H30N2O.CH4/c1-18(24-14-6-9-20-7-2-3-13-25(20)24)28-23-12-5-11-22(17-23)19-8-4-10-21(16-15-19)26(27)29;/h2-4,6-7,9-10,13-16,18,22-23,28H,5,8,11-12,17H2,1H3,(H2,27,29);1H4
InChIKeyCZNVFVIMHRCXSJ-UHFFFAOYSA-N
XLogP5.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of methane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide (CID 143807874) is methane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for methane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for methane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide is C.CC(NC1CCCC(C2=CC=C(C(N)=O)C=CC2)C1)c1cccc2ccccc12.
What is the InChIKey of methane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is CZNVFVIMHRCXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O.CH4/c1-18(24-14-6-9-20-7-2-3-13-25(20)24)28-23-12-5-11-22(17-23)19-8-4-10-21(16-15-19)26(27)29;/h2-4,6-7,9-10,13-16,18,22-23,28H,5,8,11-12,17H2,1H3,(H2,27,29);1H4.
What are the key properties of methane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide?
methane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 402.58 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 143807874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).