2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide

C19H22ClN3O3 — CID 167855453

IUPAC2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CN1CCOc2cc(CN)ccc21
InChIInChI=1S/C19H22ClN3O3/c1-12-7-15(17(25-2)9-14(12)20)22-19(24)11-23-5-6-26-18-8-13(10-21)3-4-16(18)23/h3-4,7-9H,5-6,10-11,21H2,1-2H3,(H,22,24)
InChIKeyULFGBGOUKOWIRJ-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.95
Rot. Bonds5

About 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide

2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide (PubChem CID 167855453) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
PubChem CID167855453
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CN1CCOc2cc(CN)ccc21
InChIInChI=1S/C19H22ClN3O3/c1-12-7-15(17(25-2)9-14(12)20)22-19(24)11-23-5-6-26-18-8-13(10-21)3-4-16(18)23/h3-4,7-9H,5-6,10-11,21H2,1-2H3,(H,22,24)
InChIKeyULFGBGOUKOWIRJ-UHFFFAOYSA-N
XLogP2.95
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide with MolForge

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058806
2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 110754936
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 108998800
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33073914
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410059
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-sulfanylphenyl)acetamide
CID 107020003
2-(4-acetylpiperazin-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2563712
4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42890517
2-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide
CID 31291782
3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide
CID 28942379
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 34942346
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2656218

Frequently Asked Questions

What is the IUPAC name of 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide (CID 167855453) is 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide is COc1cc(Cl)c(C)cc1NC(=O)CN1CCOc2cc(CN)ccc21.
What is the InChIKey of 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide?
The InChIKey is ULFGBGOUKOWIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-12-7-15(17(25-2)9-14(12)20)22-19(24)11-23-5-6-26-18-8-13(10-21)3-4-16(18)23/h3-4,7-9H,5-6,10-11,21H2,1-2H3,(H,22,24).
What are the key properties of 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide?
2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide has a molecular weight of 375.86 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 167855453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).