N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide

C29H42N2O — CID 171576970

IUPACN-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1cccc(N(C2CCCCC2)C2CCCCC2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H42N2O/c32-28(29-18-21-14-22(19-29)16-23(15-21)20-29)30-24-8-7-13-27(17-24)31(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h7-8,13,17,21-23,25-26H,1-6,9-12,14-16,18-20H2,(H,30,32)
InChIKeyRHBQVPHMQGXFOD-UHFFFAOYSA-N
MW434.67 g/mol
LogP7.31
Rot. Bonds5

About N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide

N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide (PubChem CID 171576970) has the molecular formula C29H42N2O and a molecular weight of 434.67 g/mol. Its IUPAC name is N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide
PubChem CID171576970
Molecular FormulaC29H42N2O
Molecular Weight434.67 g/mol
Exact Mass434.33
IUPAC NameN-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1cccc(N(C2CCCCC2)C2CCCCC2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H42N2O/c32-28(29-18-21-14-22(19-29)16-23(15-21)20-29)30-24-8-7-13-27(17-24)31(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h7-8,13,17,21-23,25-26H,1-6,9-12,14-16,18-20H2,(H,30,32)
InChIKeyRHBQVPHMQGXFOD-UHFFFAOYSA-N
XLogP7.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-hydroxyphenyl)adamantane-1-carboxamide
CID 4623893
N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide
CID 171577019
N-(3-cyanophenyl)adamantane-1-carboxamide
CID 7788359
N-(3-isocyanatophenyl)adamantane-1-carboxamide
CID 169353747
N-[3-(propan-2-ylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 35109336
N-[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]adamantane-1-carboxamide
CID 118063091
N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065
N-[3-[cyclohexyl(cyclopentanecarbonyl)amino]phenyl]cyclopentanecarboxamide
CID 141094117
N-[3-[(4-fluorophenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 54787575
N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide
CID 16762867
N-(4-formylphenyl)adamantane-1-carboxamide
CID 106912217
N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 54787348

Frequently Asked Questions

What is the IUPAC name of N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide (CID 171576970) is N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide is O=C(Nc1cccc(N(C2CCCCC2)C2CCCCC2)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide?
The InChIKey is RHBQVPHMQGXFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O/c32-28(29-18-21-14-22(19-29)16-23(15-21)20-29)30-24-8-7-13-27(17-24)31(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h7-8,13,17,21-23,25-26H,1-6,9-12,14-16,18-20H2,(H,30,32).
What are the key properties of N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide?
N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide has a molecular weight of 434.67 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 171576970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).