N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide

C22H22ClN4O2+ — CID 175475482

IUPACN-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide
SMILESCC(Oc1cc(Cl)cnc1N)c1cccc(NC(=O)[n+]2cccc(C3CC3)c2)c1
InChIInChI=1S/C22H21ClN4O2/c1-14(29-20-11-18(23)12-25-21(20)24)16-4-2-6-19(10-16)26-22(28)27-9-3-5-17(13-27)15-7-8-15/h2-6,9-15H,7-8H2,1H3,(H2-,24,25,26,28)/p+1
InChIKeyKAICJISFQADZTO-UHFFFAOYSA-O
MW409.90 g/mol
LogP4.70
Rot. Bonds5

About N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide

N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide (PubChem CID 175475482) has the molecular formula C22H22ClN4O2+ and a molecular weight of 409.90 g/mol. Its IUPAC name is N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide
PubChem CID175475482
Molecular FormulaC22H22ClN4O2+
Molecular Weight409.90 g/mol
Exact Mass409.14
IUPAC NameN-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide
SMILESCC(Oc1cc(Cl)cnc1N)c1cccc(NC(=O)[n+]2cccc(C3CC3)c2)c1
InChIInChI=1S/C22H21ClN4O2/c1-14(29-20-11-18(23)12-25-21(20)24)16-4-2-6-19(10-16)26-22(28)27-9-3-5-17(13-27)15-7-8-15/h2-6,9-15H,7-8H2,1H3,(H2-,24,25,26,28)/p+1
InChIKeyKAICJISFQADZTO-UHFFFAOYSA-O
XLogP4.70
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-methylbenzamide
CID 139489308
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide
CID 139489285
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide
CID 166039897
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-chloro-5-methylbenzamide
CID 166039896
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 139489207
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide
CID 166039827
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-methoxybenzamide
CID 139489368
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-cyanocyclopropyl)benzamide
CID 166039838
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide
CID 166039821
3-[(1S)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-N-(3-cyanophenyl)benzamide
CID 163204610
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 139506738
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1-methyl-3,4-dihydro-2H-quinoline-7-carboxamide
CID 139489334

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide?
The IUPAC name of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide (CID 175475482) is N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide.
What is the SMILES notation for N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide?
The canonical SMILES for N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide is CC(Oc1cc(Cl)cnc1N)c1cccc(NC(=O)[n+]2cccc(C3CC3)c2)c1.
What is the InChIKey of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide?
The InChIKey is KAICJISFQADZTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21ClN4O2/c1-14(29-20-11-18(23)12-25-21(20)24)16-4-2-6-19(10-16)26-22(28)27-9-3-5-17(13-27)15-7-8-15/h2-6,9-15H,7-8H2,1H3,(H2-,24,25,26,28)/p+1.
What are the key properties of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide?
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide has a molecular weight of 409.90 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-cyclopropylpyridin-1-ium-1-carboxamide is sourced from PubChem (CID 175475482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).