N'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide

C14H19N3O — CID 106222316

IUPACN'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide
SMILESC#CCCCNC(C/C(N)=N\O)c1ccccc1
InChIInChI=1S/C14H19N3O/c1-2-3-7-10-16-13(11-14(15)17-18)12-8-5-4-6-9-12/h1,4-6,8-9,13,16,18H,3,7,10-11H2,(H2,15,17)
InChIKeyGGKXGQSGMHQDPS-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.87
Rot. Bonds7

About N'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide

N'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide (PubChem CID 106222316) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is N'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide
PubChem CID106222316
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC NameN'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide
SMILESC#CCCCNC(C/C(N)=N\O)c1ccccc1
InChIInChI=1S/C14H19N3O/c1-2-3-7-10-16-13(11-14(15)17-18)12-8-5-4-6-9-12/h1,4-6,8-9,13,16,18H,3,7,10-11H2,(H2,15,17)
InChIKeyGGKXGQSGMHQDPS-UHFFFAOYSA-N
XLogP1.87
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.87
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

N'-hydroxy-3-(5-hydroxypentylamino)-3-phenylpropanimidamide
CID 107317928
5-[[(3Z)-3-amino-3-hydroxyimino-1-phenylpropyl]amino]pentanamide
CID 106237568
N'-hydroxy-3-(3-hydroxybutylamino)-3-phenylpropanimidamide
CID 77050252
N'-hydroxy-3-phenyl-3-(2-pyridin-2-ylethylamino)propanimidamide
CID 77025730
N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide
CID 77026633
N'-hydroxy-3-phenyl-3-(2,2,3,3-tetrafluoropropylamino)propanimidamide
CID 106293122
N-(2-methoxy-1-phenylethyl)hex-5-yn-1-amine
CID 106209643
N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine
CID 106209698
3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide
CID 77026727
N'-hydroxy-3-[(4-hydroxy-2-methylbutyl)amino]-3-phenylpropanimidamide
CID 77112882
2-[[(3Z)-3-amino-3-hydroxyimino-1-phenylpropyl]amino]-N-tert-butylacetamide
CID 115356452
N'-hydroxy-3-[(3-hydroxyoxolan-3-yl)methylamino]-3-phenylpropanimidamide
CID 106101829

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide?
The IUPAC name of N'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide (CID 106222316) is N'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide is C#CCCCNC(C/C(N)=N\O)c1ccccc1.
What is the InChIKey of N'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide?
The InChIKey is GGKXGQSGMHQDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-2-3-7-10-16-13(11-14(15)17-18)12-8-5-4-6-9-12/h1,4-6,8-9,13,16,18H,3,7,10-11H2,(H2,15,17).
What are the key properties of N'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide?
N'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide has a molecular weight of 245.33 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(pent-4-ynylamino)-3-phenylpropanimidamide is sourced from PubChem (CID 106222316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).