2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide

C18H21ClN3O2+ — CID 6986382

IUPAC2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide
SMILESO=C(NC[C@H]1CCCO1)c1ccc[nH+]c1NCc1ccccc1Cl
InChIInChI=1S/C18H20ClN3O2/c19-16-8-2-1-5-13(16)11-21-17-15(7-3-9-20-17)18(23)22-12-14-6-4-10-24-14/h1-3,5,7-9,14H,4,6,10-12H2,(H,20,21)(H,22,23)/p+1/t14-/m1/s1
InChIKeyVXCVXCYUVMYYOQ-CQSZACIVSA-O
MW346.84 g/mol
LogP2.67
Rot. Bonds6

About 2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide

2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide (PubChem CID 6986382) has the molecular formula C18H21ClN3O2+ and a molecular weight of 346.84 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide
PubChem CID6986382
Molecular FormulaC18H21ClN3O2+
Molecular Weight346.84 g/mol
Exact Mass346.13
IUPAC Name2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide
SMILESO=C(NC[C@H]1CCCO1)c1ccc[nH+]c1NCc1ccccc1Cl
InChIInChI=1S/C18H20ClN3O2/c19-16-8-2-1-5-13(16)11-21-17-15(7-3-9-20-17)18(23)22-12-14-6-4-10-24-14/h1-3,5,7-9,14H,4,6,10-12H2,(H,20,21)(H,22,23)/p+1/t14-/m1/s1
InChIKeyVXCVXCYUVMYYOQ-CQSZACIVSA-O
XLogP2.67
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
5-[(2-chlorophenyl)methylamino]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 109228749
4-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836415
2-[(2-chlorophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17491650
1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 18160340
4-[[2-(2-chlorophenyl)acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-sulfamoylbenzamide
CID 134603951
N-[(2-chlorophenyl)methyl]-5-(oxolan-2-ylmethylamino)pyridine-2-carboxamide
CID 109185117
2-[(3-chloro-2-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55902296
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105538
2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935508
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2023347

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide (CID 6986382) is 2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide is O=C(NC[C@H]1CCCO1)c1ccc[nH+]c1NCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide?
The InChIKey is VXCVXCYUVMYYOQ-CQSZACIVSA-O. The full InChI is InChI=1S/C18H20ClN3O2/c19-16-8-2-1-5-13(16)11-21-17-15(7-3-9-20-17)18(23)22-12-14-6-4-10-24-14/h1-3,5,7-9,14H,4,6,10-12H2,(H,20,21)(H,22,23)/p+1/t14-/m1/s1.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide?
2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide has a molecular weight of 346.84 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 6986382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).