N-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide

C12H15N5O2 — CID 135813165

IUPACN-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide
SMILESCC(=O)NC(=N/N=C(\C)c1cccnc1)NC(C)=O
InChIInChI=1S/C12H15N5O2/c1-8(11-5-4-6-13-7-11)16-17-12(14-9(2)18)15-10(3)19/h4-7H,1-3H3,(H2,14,15,17,18,19)/b16-8+
InChIKeyDVMPRNHXOHVSKA-LZYBPNLTSA-N
MW261.29 g/mol
LogP0.43
Rot. Bonds2

About N-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide

N-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide (PubChem CID 135813165) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is N-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide.

Molecular Properties

Compound NameN-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide
PubChem CID135813165
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC NameN-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide
SMILESCC(=O)NC(=N/N=C(\C)c1cccnc1)NC(C)=O
InChIInChI=1S/C12H15N5O2/c1-8(11-5-4-6-13-7-11)16-17-12(14-9(2)18)15-10(3)19/h4-7H,1-3H3,(H2,14,15,17,18,19)/b16-8+
InChIKeyDVMPRNHXOHVSKA-LZYBPNLTSA-N
XLogP0.43
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-pyridin-3-yl-N-[(E)-1-pyridin-3-ylethylideneamino]ethanimine
CID 5405316
(2Z)-1,2-diphenyl-2-[(Z)-1-pyridin-3-ylethylidenehydrazinylidene]ethanone
CID 6524389
[(Z)-1-pyridin-3-ylethylideneamino]urea
CID 5355222
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
N,N-dimethylpyridine-3-carboxamide;ethane
CID 142562125
N,N-dimethylpyridine-3-carboxamide;hydrogen peroxide
CID 174921681
(Z)-N-[(Z)-1-pyridin-3-ylethylideneamino]fluoren-9-imine
CID 8980425
(E)-2-methyl-3-(1-pyridin-3-ylethylideneamino)but-2-enoic acid
CID 134228820
N'-(1-pyridin-3-ylethylideneamino)pyrazine-2-carboximidamide
CID 3442008
N-methoxy-1-pyridin-3-ylethanimine
CID 57395319
N-cyclopropyl-N'-[(Z)-1-pyridin-3-ylethylideneamino]oxamide
CID 9352199
N-(4-acetamidophenyl)pyridine-3-carboxamide
CID 766053

Frequently Asked Questions

What is the IUPAC name of N-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide?
The IUPAC name of N-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide (CID 135813165) is N-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide.
What is the SMILES notation for N-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide?
The canonical SMILES for N-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide is CC(=O)NC(=N/N=C(\C)c1cccnc1)NC(C)=O.
What is the InChIKey of N-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide?
The InChIKey is DVMPRNHXOHVSKA-LZYBPNLTSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-8(11-5-4-6-13-7-11)16-17-12(14-9(2)18)15-10(3)19/h4-7H,1-3H3,(H2,14,15,17,18,19)/b16-8+.
What are the key properties of N-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide?
N-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide has a molecular weight of 261.29 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-acetyl-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]acetamide is sourced from PubChem (CID 135813165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).