(2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide

C22H33NO — CID 54467544

IUPAC(2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
SMILESCCCCCC1CCC2C[C@H](C(=O)Nc3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C22H33NO/c1-2-3-5-8-17-11-12-19-16-20(14-13-18(19)15-17)22(24)23-21-9-6-4-7-10-21/h4,6-7,9-10,17-20H,2-3,5,8,11-16H2,1H3,(H,23,24)/t17?,18-,19?,20-/m1/s1
InChIKeyXFZHPIXVMBLKOE-CQJJOKNBSA-N
MW327.51 g/mol
LogP6.04
Rot. Bonds6

About (2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide

(2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide (PubChem CID 54467544) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is (2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
PubChem CID54467544
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name(2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
SMILESCCCCCC1CCC2C[C@H](C(=O)Nc3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C22H33NO/c1-2-3-5-8-17-11-12-19-16-20(14-13-18(19)15-17)22(24)23-21-9-6-4-7-10-21/h4,6-7,9-10,17-20H,2-3,5,8,11-16H2,1H3,(H,23,24)/t17?,18-,19?,20-/m1/s1
InChIKeyXFZHPIXVMBLKOE-CQJJOKNBSA-N
XLogP6.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-butylcyclohexanecarbonyl)amino]benzamide
CID 8884677
2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384134
(4aR,6R,8aR)-2-hexyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809581
4-butyl-N-[4-(hydroxymethyl)phenyl]cyclohexane-1-carboxamide
CID 64792837
N-(3-acetylphenyl)-4-butylcyclohexane-1-carboxamide
CID 19206974
1-[4-[(2R,4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]propan-1-one
CID 56627518
1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone
CID 171478133
(4-pentoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57092047
4-butyl-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 19206977
4-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 19206890
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
(4-propoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57080681

Frequently Asked Questions

What is the IUPAC name of (2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide?
The IUPAC name of (2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide (CID 54467544) is (2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide.
What is the SMILES notation for (2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide?
The canonical SMILES for (2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide is CCCCCC1CCC2C[C@H](C(=O)Nc3ccccc3)CC[C@@H]2C1.
What is the InChIKey of (2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide?
The InChIKey is XFZHPIXVMBLKOE-CQJJOKNBSA-N. The full InChI is InChI=1S/C22H33NO/c1-2-3-5-8-17-11-12-19-16-20(14-13-18(19)15-17)22(24)23-21-9-6-4-7-10-21/h4,6-7,9-10,17-20H,2-3,5,8,11-16H2,1H3,(H,23,24)/t17?,18-,19?,20-/m1/s1.
What are the key properties of (2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide?
(2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide has a molecular weight of 327.51 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide is sourced from PubChem (CID 54467544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).