N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine

C18H21Cl2N3O — CID 52536708

IUPACN-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
SMILESCCN1C[C@@H](CN(C)Cc2cc(Cl)nc(Cl)c2)Oc2ccccc21
InChIInChI=1S/C18H21Cl2N3O/c1-3-23-12-14(24-16-7-5-4-6-15(16)23)11-22(2)10-13-8-17(19)21-18(20)9-13/h4-9,14H,3,10-12H2,1-2H3/t14-/m1/s1
InChIKeyBVYAHNZTHPNKMW-CQSZACIVSA-N
MW366.29 g/mol
LogP4.11
Rot. Bonds5

About N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine

N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine (PubChem CID 52536708) has the molecular formula C18H21Cl2N3O and a molecular weight of 366.29 g/mol. Its IUPAC name is N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
PubChem CID52536708
Molecular FormulaC18H21Cl2N3O
Molecular Weight366.29 g/mol
Exact Mass365.11
IUPAC NameN-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
SMILESCCN1C[C@@H](CN(C)Cc2cc(Cl)nc(Cl)c2)Oc2ccccc21
InChIInChI=1S/C18H21Cl2N3O/c1-3-23-12-14(24-16-7-5-4-6-15(16)23)11-22(2)10-13-8-17(19)21-18(20)9-13/h4-9,14H,3,10-12H2,1-2H3/t14-/m1/s1
InChIKeyBVYAHNZTHPNKMW-CQSZACIVSA-N
XLogP4.11
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95337598
4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide
CID 17489542
2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 92514473
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
CID 95339584
1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 18094588
4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 18094567
1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine
CID 95339556
3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide
CID 24551459
(3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 31910422
2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanamine
CID 82112897
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 95280449
2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 31429885

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?
The IUPAC name of N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine (CID 52536708) is N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine.
What is the SMILES notation for N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?
The canonical SMILES for N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine is CCN1C[C@@H](CN(C)Cc2cc(Cl)nc(Cl)c2)Oc2ccccc21.
What is the InChIKey of N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?
The InChIKey is BVYAHNZTHPNKMW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21Cl2N3O/c1-3-23-12-14(24-16-7-5-4-6-15(16)23)11-22(2)10-13-8-17(19)21-18(20)9-13/h4-9,14H,3,10-12H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?
N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine has a molecular weight of 366.29 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 52536708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).