2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide

C14H29N3O2 — CID 114292771

IUPAC2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide
SMILESCCCCCCC(C)NC(=O)C(C)(CC)C(N)=NO
InChIInChI=1S/C14H29N3O2/c1-5-7-8-9-10-11(3)16-13(18)14(4,6-2)12(15)17-19/h11,19H,5-10H2,1-4H3,(H2,15,17)(H,16,18)
InChIKeyNLNJXURHEHDMNN-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.62
Rot. Bonds9

About 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide

2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide (PubChem CID 114292771) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide
PubChem CID114292771
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Name2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide
SMILESCCCCCCC(C)NC(=O)C(C)(CC)C(N)=NO
InChIInChI=1S/C14H29N3O2/c1-5-7-8-9-10-11(3)16-13(18)14(4,6-2)12(15)17-19/h11,19H,5-10H2,1-4H3,(H2,15,17)(H,16,18)
InChIKeyNLNJXURHEHDMNN-UHFFFAOYSA-N
XLogP2.62
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide
CID 113270547
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide
CID 113270872
2-amino-N-heptan-2-yl-2-methylpropanamide
CID 61264408
3-amino-3-methyl-N-octan-2-ylbutanamide
CID 64684049
2,2,3,3-tetrafluoro-N-octan-2-ylpropanamide
CID 103732426
N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925990
N-dodecan-2-ylpropanamide
CID 174988669
2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide
CID 3633560
(2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide
CID 61154567
2-amino-2-cyclopropyl-N-hexan-2-ylpropanamide
CID 62198947
N-[4-(dimethylamino)butan-2-yl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76921205
tetradecan-2-ylthiourea
CID 21132755

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide (CID 114292771) is 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide is CCCCCCC(C)NC(=O)C(C)(CC)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide?
The InChIKey is NLNJXURHEHDMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-5-7-8-9-10-11(3)16-13(18)14(4,6-2)12(15)17-19/h11,19H,5-10H2,1-4H3,(H2,15,17)(H,16,18).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide?
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide has a molecular weight of 271.40 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide is sourced from PubChem (CID 114292771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).