N'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide

C31H52N2 — CID 58114908

IUPACN'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide
SMILESCC(C)c1cccc(C(C)C)c1N/C(=N/C1C(C(C)C)CCC[C@H]1C(C)C)C1CCCCC1
InChIInChI=1S/C31H52N2/c1-20(2)25-16-12-17-26(21(3)4)29(25)32-31(24-14-10-9-11-15-24)33-30-27(22(5)6)18-13-19-28(30)23(7)8/h12,16-17,20-24,27-28,30H,9-11,13-15,18-19H2,1-8H3,(H,32,33)/t27-,28?,30?/m0/s1
InChIKeyGXCXBHWRNUOBEG-PNBLDXKVSA-N
MW452.77 g/mol
LogP9.42
Rot. Bonds7

About N'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide

N'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide (PubChem CID 58114908) has the molecular formula C31H52N2 and a molecular weight of 452.77 g/mol. Its IUPAC name is N'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide.

Molecular Properties

Compound NameN'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide
PubChem CID58114908
Molecular FormulaC31H52N2
Molecular Weight452.77 g/mol
Exact Mass452.41
IUPAC NameN'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide
SMILESCC(C)c1cccc(C(C)C)c1N/C(=N/C1C(C(C)C)CCC[C@H]1C(C)C)C1CCCCC1
InChIInChI=1S/C31H52N2/c1-20(2)25-16-12-17-26(21(3)4)29(25)32-31(24-14-10-9-11-15-24)33-30-27(22(5)6)18-13-19-28(30)23(7)8/h12,16-17,20-24,27-28,30H,9-11,13-15,18-19H2,1-8H3,(H,32,33)/t27-,28?,30?/m0/s1
InChIKeyGXCXBHWRNUOBEG-PNBLDXKVSA-N
XLogP9.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboxamide
CID 729635
2-[acetyl(cyclohexyl)amino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 113159574
N-[2,6-di(propan-2-yl)phenyl]oxane-4-carboxamide
CID 31962742
N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline
CID 177499645
1-(4-cyclohexylcyclohexyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 19935038
N'-cyclohexyl-N-[2,6-di(propan-2-yl)phenyl]-3-phenylprop-2-ynimidamide
CID 122216334
1-cyclohexyl-3-(2-ethyl-6-propan-2-ylphenyl)-1-methylthiourea
CID 87849745
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
N-[2,6-di(propan-2-yl)phenyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145734
cyclohexyl-(2-propan-2-ylphenyl)methanone
CID 146007151
2-(azocan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8583845
(3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306099

Frequently Asked Questions

What is the IUPAC name of N'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide?
The IUPAC name of N'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide (CID 58114908) is N'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide.
What is the SMILES notation for N'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide?
The canonical SMILES for N'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide is CC(C)c1cccc(C(C)C)c1N/C(=N/C1C(C(C)C)CCC[C@H]1C(C)C)C1CCCCC1.
What is the InChIKey of N'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide?
The InChIKey is GXCXBHWRNUOBEG-PNBLDXKVSA-N. The full InChI is InChI=1S/C31H52N2/c1-20(2)25-16-12-17-26(21(3)4)29(25)32-31(24-14-10-9-11-15-24)33-30-27(22(5)6)18-13-19-28(30)23(7)8/h12,16-17,20-24,27-28,30H,9-11,13-15,18-19H2,1-8H3,(H,32,33)/t27-,28?,30?/m0/s1.
What are the key properties of N'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide?
N'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide has a molecular weight of 452.77 g/mol, XLogP of 9.42, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide is sourced from PubChem (CID 58114908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).