N-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide

C30H48N4 — CID 171722549

IUPACN-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide
SMILESC/N=C(/NC1CCCCC1N/C(=N/C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H48N4/c1-31-27(29-13-19-7-20(14-29)9-21(8-19)15-29)33-25-5-3-4-6-26(25)34-28(32-2)30-16-22-10-23(17-30)12-24(11-22)18-30/h19-26H,3-18H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyDCZSTFBCHRNNTH-UHFFFAOYSA-N
MW464.74 g/mol
LogP5.97
Rot. Bonds4

About N-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide

N-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide (PubChem CID 171722549) has the molecular formula C30H48N4 and a molecular weight of 464.74 g/mol. Its IUPAC name is N-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide.

Molecular Properties

Compound NameN-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide
PubChem CID171722549
Molecular FormulaC30H48N4
Molecular Weight464.74 g/mol
Exact Mass464.39
IUPAC NameN-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide
SMILESC/N=C(/NC1CCCCC1N/C(=N/C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H48N4/c1-31-27(29-13-19-7-20(14-29)9-21(8-19)15-29)33-25-5-3-4-6-26(25)34-28(32-2)30-16-22-10-23(17-30)12-24(11-22)18-30/h19-26H,3-18H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyDCZSTFBCHRNNTH-UHFFFAOYSA-N
XLogP5.97
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate
CID 4237168
N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide
CID 171722406
1-adamantyl N-[2-(1-adamantyloxycarbonylamino)cyclohexyl]carbamate
CID 171722179
(3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide
CID 23308531
N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide
CID 3289052
1-adamantyl-(2-methylpiperidin-1-yl)methanone
CID 2896597
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
[2-(cyclooctylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 23761708
N-[(1R,3R)-3-methylcyclohexyl]adamantane-1-carboxamide
CID 94043121
[1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 5022944
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
1-adamantyl(methylsulfinyl)methanone
CID 88597995

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide?
The IUPAC name of N-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide (CID 171722549) is N-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide.
What is the SMILES notation for N-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide?
The canonical SMILES for N-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide is C/N=C(/NC1CCCCC1N/C(=N/C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide?
The InChIKey is DCZSTFBCHRNNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4/c1-31-27(29-13-19-7-20(14-29)9-21(8-19)15-29)33-25-5-3-4-6-26(25)34-28(32-2)30-16-22-10-23(17-30)12-24(11-22)18-30/h19-26H,3-18H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide?
N-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide has a molecular weight of 464.74 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-(1-adamantyl)-N-methylcarbonimidoyl]amino]cyclohexyl]-N'-methyladamantane-1-carboximidamide is sourced from PubChem (CID 171722549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).