2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide

C13H20N4O2 — CID 76925943

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide
SMILESCCCC(C(=O)NC(C)c1cccnc1)C(N)=NO
InChIInChI=1S/C13H20N4O2/c1-3-5-11(12(14)17-19)13(18)16-9(2)10-6-4-7-15-8-10/h4,6-9,11,19H,3,5H2,1-2H3,(H2,14,17)(H,16,18)
InChIKeyPGIFXCYZSANSSZ-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.42
Rot. Bonds6

About 2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide

2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide (PubChem CID 76925943) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide
PubChem CID76925943
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide
SMILESCCCC(C(=O)NC(C)c1cccnc1)C(N)=NO
InChIInChI=1S/C13H20N4O2/c1-3-5-11(12(14)17-19)13(18)16-9(2)10-6-4-7-15-8-10/h4,6-9,11,19H,3,5H2,1-2H3,(H2,14,17)(H,16,18)
InChIKeyPGIFXCYZSANSSZ-UHFFFAOYSA-N
XLogP1.42
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.42
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(1-pyridin-3-ylethyl)pentanamide
CID 43650302
N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926302
(2R)-2-amino-N-[(1S)-1-pyridin-3-ylethyl]hexanamide
CID 93339984
(2S)-2-amino-N-(1-pyridin-3-ylethyl)hexanamide
CID 103831911
2-amino-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]pentanamide
CID 81405246
(2R)-2-amino-N-[(1R)-1-pyridin-3-ylethyl]butanediamide
CID 93341134
2-(aminomethyl)-N-[(1R)-1-pyridin-3-ylethyl]butanamide
CID 81405062
N-pentan-2-yl-2-[[(1R)-1-pyridin-3-ylethyl]amino]propanamide
CID 81404441
2-chloro-N-[(1R)-1-pyridin-3-ylethyl]propanamide
CID 81405185
3-(ethylamino)-2-methyl-N-[(1S)-1-pyridin-3-ylethyl]propanamide
CID 81404636
2-(methylamino)-N-[(1S)-1-pyridin-3-ylethyl]propanamide
CID 81404462
(2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 81405060

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide (CID 76925943) is 2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide is CCCC(C(=O)NC(C)c1cccnc1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide?
The InChIKey is PGIFXCYZSANSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-3-5-11(12(14)17-19)13(18)16-9(2)10-6-4-7-15-8-10/h4,6-9,11,19H,3,5H2,1-2H3,(H2,14,17)(H,16,18).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide?
2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide has a molecular weight of 264.33 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide is sourced from PubChem (CID 76925943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).