2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide

C12H17ClN4O3 — CID 106689269

IUPAC2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide
SMILESCN1CCC(NC(=O)c2ccoc2Cl)(/C(N)=N/O)CC1
InChIInChI=1S/C12H17ClN4O3/c1-17-5-3-12(4-6-17,11(14)16-19)15-10(18)8-2-7-20-9(8)13/h2,7,19H,3-6H2,1H3,(H2,14,16)(H,15,18)
InChIKeyDLMHDKCDYZODSD-UHFFFAOYSA-N
MW300.75 g/mol
LogP0.87
Rot. Bonds3

About 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide

2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide (PubChem CID 106689269) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide
PubChem CID106689269
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide
SMILESCN1CCC(NC(=O)c2ccoc2Cl)(/C(N)=N/O)CC1
InChIInChI=1S/C12H17ClN4O3/c1-17-5-3-12(4-6-17,11(14)16-19)15-10(18)8-2-7-20-9(8)13/h2,7,19H,3-6H2,1H3,(H2,14,16)(H,15,18)
InChIKeyDLMHDKCDYZODSD-UHFFFAOYSA-N
XLogP0.87
TPSA104.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 50.87
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-chlorofuran-3-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 128989572
N-[(3R,6R)-1-(2-chlorofuran-3-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129345559
N-[(3R,6S)-1-(2-chlorofuran-3-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129345560
N-[(3S,6R)-1-(2-chlorofuran-3-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129345561
N-[(3S,6S)-1-(2-chlorofuran-3-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129345562
N-[1-acetyl-6-(trifluoromethyl)piperidin-3-yl]-2-chlorofuran-3-carboxamide
CID 137844599
N-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]furan-3-carboxamide
CID 77002490
2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012471
2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide
CID 77012766
2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxypentanimidamide
CID 77012798
2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
CID 77012820
Ethyl 4-[(2-chlorofuran-3-carbonyl)amino]-1-methylpiperidine-4-carboxylate
CID 100650510

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide?
The IUPAC name of 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide (CID 106689269) is 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide?
The canonical SMILES for 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide is CN1CCC(NC(=O)c2ccoc2Cl)(/C(N)=N/O)CC1.
What is the InChIKey of 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide?
The InChIKey is DLMHDKCDYZODSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c1-17-5-3-12(4-6-17,11(14)16-19)15-10(18)8-2-7-20-9(8)13/h2,7,19H,3-6H2,1H3,(H2,14,16)(H,15,18).
What are the key properties of 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide?
2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide has a molecular weight of 300.75 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpiperidin-4-yl]furan-3-carboxamide is sourced from PubChem (CID 106689269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).