N-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide

C16H25N3O2 — CID 77047541

IUPACN-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide
SMILESCCCCN(C(=O)C(C(N)=NO)C(C)C)c1ccccc1
InChIInChI=1S/C16H25N3O2/c1-4-5-11-19(13-9-7-6-8-10-13)16(20)14(12(2)3)15(17)18-21/h6-10,12,14,21H,4-5,11H2,1-3H3,(H2,17,18)
InChIKeyDTSGSVAJOJLXPE-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.84
Rot. Bonds7

About N-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide

N-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide (PubChem CID 77047541) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide.

Molecular Properties

Compound NameN-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide
PubChem CID77047541
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide
SMILESCCCCN(C(=O)C(C(N)=NO)C(C)C)c1ccccc1
InChIInChI=1S/C16H25N3O2/c1-4-5-11-19(13-9-7-6-8-10-13)16(20)14(12(2)3)15(17)18-21/h6-10,12,14,21H,4-5,11H2,1-3H3,(H2,17,18)
InChIKeyDTSGSVAJOJLXPE-UHFFFAOYSA-N
XLogP2.84
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
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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Related Compounds

N-butyl-2-methyl-N-phenylpentanamide
CID 17256785
N-butyl-2,2-dichloro-N-phenylacetamide
CID 4539736
N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylphenyl)butanamide
CID 76925161
(2S)-2-amino-N-butyl-N-phenylpentanamide
CID 107569866
3-amino-N-butyl-N-ethyl-3-hydroxyimino-2-phenylpropanamide
CID 76975359
4-amino-N-butyl-N-phenylpentanamide
CID 64585388
1-butyl-2-methyl-1-phenylguanidine
CID 64586951
2-[butyl(methyl)amino]-N-ethyl-N-phenylpropanamide
CID 78821968
2-amino-N-butyl-5-methoxy-N-phenylpentanamide
CID 81101701
N-butyl-N-phenyl-2-(propan-2-ylamino)acetamide
CID 64584219
diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate
CID 135072362
N-(3-aminopropyl)-2-ethyl-N-phenylhexanamide
CID 43135930

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide?
The IUPAC name of N-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide (CID 77047541) is N-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide.
What is the SMILES notation for N-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide?
The canonical SMILES for N-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide is CCCCN(C(=O)C(C(N)=NO)C(C)C)c1ccccc1.
What is the InChIKey of N-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide?
The InChIKey is DTSGSVAJOJLXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-5-11-19(13-9-7-6-8-10-13)16(20)14(12(2)3)15(17)18-21/h6-10,12,14,21H,4-5,11H2,1-3H3,(H2,17,18).
What are the key properties of N-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide?
N-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide has a molecular weight of 291.39 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide is sourced from PubChem (CID 77047541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).