prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride

C16H19ClN4O2 — CID 136821880

IUPACprop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride
SMILESC=CCOC(=O)Nc1ccc(NCc2ccccc2)[nH+]c1N.[Cl-]
InChIInChI=1S/C16H18N4O2.ClH/c1-2-10-22-16(21)19-13-8-9-14(20-15(13)17)18-11-12-6-4-3-5-7-12;/h2-9H,1,10-11H2,(H,19,21)(H3,17,18,20);1H
InChIKeyQZLWTDJQAGDIRH-UHFFFAOYSA-N
MW334.81 g/mol
LogP-0.57
Rot. Bonds6

About prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride

prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride (PubChem CID 136821880) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride.

Molecular Properties

Compound Nameprop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride
PubChem CID136821880
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Nameprop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride
SMILESC=CCOC(=O)Nc1ccc(NCc2ccccc2)[nH+]c1N.[Cl-]
InChIInChI=1S/C16H18N4O2.ClH/c1-2-10-22-16(21)19-13-8-9-14(20-15(13)17)18-11-12-6-4-3-5-7-12;/h2-9H,1,10-11H2,(H,19,21)(H3,17,18,20);1H
InChIKeyQZLWTDJQAGDIRH-UHFFFAOYSA-N
XLogP-0.57
TPSA90.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
CID 25271804
N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]benzamide chloride
CID 136821796
ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride
CID 136821544
ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride
CID 136821444
5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
CID 167736844
6-methyl-3-(prop-2-enoxycarbonylamino)pyridine-2-carboxylic acid
CID 68819422
prop-2-enyl N-(2,4-dimethylphenyl)carbamate
CID 3307281
prop-2-enyl N-(2-nitrophenyl)carbamate
CID 127503250
2-fluoro-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 144752286
2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid
CID 167742413
4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 167734701
prop-2-enyl N-[2-(4-methylanilino)phenyl]carbamate
CID 108745022

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride?
The IUPAC name of prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride (CID 136821880) is prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride.
What is the SMILES notation for prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride?
The canonical SMILES for prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride is C=CCOC(=O)Nc1ccc(NCc2ccccc2)[nH+]c1N.[Cl-].
What is the InChIKey of prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride?
The InChIKey is QZLWTDJQAGDIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2.ClH/c1-2-10-22-16(21)19-13-8-9-14(20-15(13)17)18-11-12-6-4-3-5-7-12;/h2-9H,1,10-11H2,(H,19,21)(H3,17,18,20);1H.
What are the key properties of prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride?
prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride has a molecular weight of 334.81 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride is sourced from PubChem (CID 136821880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).