N-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide

C15H19N5O2 — CID 22628535

IUPACN-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide
SMILESNC(N)=NC(=O)c1cn(C(O)CCCc2ccccc2)cn1
InChIInChI=1S/C15H19N5O2/c16-15(17)19-14(22)12-9-20(10-18-12)13(21)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,13,21H,4,7-8H2,(H4,16,17,19,22)
InChIKeyVYWKWMWSUCHKPC-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.81
Rot. Bonds6

About N-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide

N-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide (PubChem CID 22628535) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide
PubChem CID22628535
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC NameN-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide
SMILESNC(N)=NC(=O)c1cn(C(O)CCCc2ccccc2)cn1
InChIInChI=1S/C15H19N5O2/c16-15(17)19-14(22)12-9-20(10-18-12)13(21)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,13,21H,4,7-8H2,(H4,16,17,19,22)
InChIKeyVYWKWMWSUCHKPC-UHFFFAOYSA-N
XLogP0.81
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.81
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'}

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Related Compounds

N-(diaminomethylidene)-5-phenylpentanamide
CID 56974578
1-[1-hydroxy-4-(3-methylindol-1-yl)butyl]imidazole-4-carboxamide
CID 18184585
ethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate
CID 23593820
1-[2-hydroxy-5-[2-(3-phenylpropoxy)phenyl]pentyl]imidazole-4-carboxamide
CID 22628514
1-(6-phenyl-2-phenylmethoxyhexyl)imidazole-4-carboxamide
CID 22628453
N-(diaminomethylidene)-1,3-oxazole-4-carboxamide
CID 123728548
2-hydroxy-8-phenyloctanamide
CID 66822616
2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid
CID 11371163
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
3-methyl-6-phenylhexan-2-one
CID 59396975
[(2R)-5-phenylpentan-2-yl]urea
CID 70818024
1-(2-hydroxy-5-naphthalen-2-ylpentyl)imidazole-4-carboxamide
CID 22628538

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide (CID 22628535) is N-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide is NC(N)=NC(=O)c1cn(C(O)CCCc2ccccc2)cn1.
What is the InChIKey of N-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide?
The InChIKey is VYWKWMWSUCHKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c16-15(17)19-14(22)12-9-20(10-18-12)13(21)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,13,21H,4,7-8H2,(H4,16,17,19,22).
What are the key properties of N-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide?
N-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide is sourced from PubChem (CID 22628535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).