N-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide

C14H27N3O2 — CID 114293033

IUPACN-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)NC1CCC(C)(C)CC1)C(N)=NO
InChIInChI=1S/C14H27N3O2/c1-5-14(4,11(15)17-19)12(18)16-10-6-8-13(2,3)9-7-10/h10,19H,5-9H2,1-4H3,(H2,15,17)(H,16,18)
InChIKeyMSPSRYHKNKGRRS-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.23
Rot. Bonds4

About N-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide

N-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide (PubChem CID 114293033) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is N-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide.

Molecular Properties

Compound NameN-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide
PubChem CID114293033
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC NameN-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)NC1CCC(C)(C)CC1)C(N)=NO
InChIInChI=1S/C14H27N3O2/c1-5-14(4,11(15)17-19)12(18)16-10-6-8-13(2,3)9-7-10/h10,19H,5-9H2,1-4H3,(H2,15,17)(H,16,18)
InChIKeyMSPSRYHKNKGRRS-UHFFFAOYSA-N
XLogP2.23
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide?
The IUPAC name of N-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide (CID 114293033) is N-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide.
What is the SMILES notation for N-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide?
The canonical SMILES for N-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide is CCC(C)(C(=O)NC1CCC(C)(C)CC1)C(N)=NO.
What is the InChIKey of N-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide?
The InChIKey is MSPSRYHKNKGRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-5-14(4,11(15)17-19)12(18)16-10-6-8-13(2,3)9-7-10/h10,19H,5-9H2,1-4H3,(H2,15,17)(H,16,18).
What are the key properties of N-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide?
N-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide has a molecular weight of 269.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide is sourced from PubChem (CID 114293033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).