tert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid

C21H33N3O4 — CID 87104557

IUPACtert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1(/C(N)=N\O)CCC(COCc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H33N3O4/c1-20(2,3)24(19(25)26)15-21(18(22)23-27)11-9-17(10-12-21)14-28-13-16-7-5-4-6-8-16/h4-8,17,27H,9-15H2,1-3H3,(H2,22,23)(H,25,26)
InChIKeyJGZRVNLRIOQYKS-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.90
Rot. Bonds7

About tert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid

tert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid (PubChem CID 87104557) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid
PubChem CID87104557
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nametert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1(/C(N)=N\O)CCC(COCc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H33N3O4/c1-20(2,3)24(19(25)26)15-21(18(22)23-27)11-9-17(10-12-21)14-28-13-16-7-5-4-6-8-16/h4-8,17,27H,9-15H2,1-3H3,(H2,22,23)(H,25,26)
InChIKeyJGZRVNLRIOQYKS-UHFFFAOYSA-N
XLogP3.90
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate
CID 123376124
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
1-benzyl-N'-hydroxycyclopropane-1-carboximidamide
CID 170993565
1-(methylamino)-3-(phenylmethoxymethyl)cyclobutane-1-carboxylic acid
CID 58601842
methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 118337335
5-(phenylmethoxymethyl)cyclooctan-1-one
CID 10900938
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
2-(cyclopropylmethoxy)ethoxymethylbenzene
CID 54083813
trans-(1R,2R)-4-(phenylmethoxymethyl)cyclopentane-1,2-diamine
CID 57481680
diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid (CID 87104557) is tert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid is CC(C)(C)N(CC1(/C(N)=N\O)CCC(COCc2ccccc2)CC1)C(=O)O.
What is the InChIKey of tert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid?
The InChIKey is JGZRVNLRIOQYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-20(2,3)24(19(25)26)15-21(18(22)23-27)11-9-17(10-12-21)14-28-13-16-7-5-4-6-8-16/h4-8,17,27H,9-15H2,1-3H3,(H2,22,23)(H,25,26).
What are the key properties of tert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid?
tert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid has a molecular weight of 391.51 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid is sourced from PubChem (CID 87104557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).