2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide

C15H23N3O3 — CID 76923611

IUPAC2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
SMILESCc1cccc(OCCNC(=O)C(C(N)=NO)C(C)C)c1
InChIInChI=1S/C15H23N3O3/c1-10(2)13(14(16)18-20)15(19)17-7-8-21-12-6-4-5-11(3)9-12/h4-6,9-10,13,20H,7-8H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyDRTWEHNYKPEWSP-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.51
Rot. Bonds7

About 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide (PubChem CID 76923611) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
PubChem CID76923611
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
SMILESCc1cccc(OCCNC(=O)C(C(N)=NO)C(C)C)c1
InChIInChI=1S/C15H23N3O3/c1-10(2)13(14(16)18-20)15(19)17-7-8-21-12-6-4-5-11(3)9-12/h4-6,9-10,13,20H,7-8H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyDRTWEHNYKPEWSP-UHFFFAOYSA-N
XLogP1.51
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2R)-2-(carbamoylamino)-3-methyl-N-[3-(3-methylphenoxy)propyl]butanamide
CID 35888216
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 94453898
N-[2-(3-methylphenoxy)ethyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 133239821
2-benzylsulfonyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 86923044
2-(2-methoxyphenoxy)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 133219180
N-[2-(3-methylphenoxy)ethyl]-2-(propan-2-ylamino)acetamide
CID 54940324
(2S)-N-[2-(3-methylphenoxy)ethyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 30722059
(2R)-N-[2-(3-methylphenoxy)ethyl]-2-phenylsulfanylpropanamide
CID 30369620
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104764610
1,1-diethyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969935
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 111750443
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide (CID 76923611) is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide is Cc1cccc(OCCNC(=O)C(C(N)=NO)C(C)C)c1.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide?
The InChIKey is DRTWEHNYKPEWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-10(2)13(14(16)18-20)15(19)17-7-8-21-12-6-4-5-11(3)9-12/h4-6,9-10,13,20H,7-8H2,1-3H3,(H2,16,18)(H,17,19).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide?
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide has a molecular weight of 293.37 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide is sourced from PubChem (CID 76923611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).