N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide

C16H19ClN4O2 — CID 123973096

IUPACN-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H19ClN4O2/c1-3-15(22)20(2)12-6-13(17)16-14(7-12)21(4-5-23-16)9-11-8-18-10-19-11/h6-8,10H,3-5,9H2,1-2H3,(H,18,19)
InChIKeyOJVJGUYEZYLHJS-UHFFFAOYSA-N
MW334.81 g/mol
LogP2.83
Rot. Bonds4

About N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide

N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide (PubChem CID 123973096) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide
PubChem CID123973096
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC NameN-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H19ClN4O2/c1-3-15(22)20(2)12-6-13(17)16-14(7-12)21(4-5-23-16)9-11-8-18-10-19-11/h6-8,10H,3-5,9H2,1-2H3,(H,18,19)
InChIKeyOJVJGUYEZYLHJS-UHFFFAOYSA-N
XLogP2.83
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
CID 24947706
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1H-imidazol-2-ylmethyl)acetamide
CID 71984268
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 71984676
N-(5-chloro-2,4-dimethoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide
CID 53145267
N-(3-Chloro-4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-C]pyridine-5-carboxamide
CID 53145306
1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea
CID 23729195
N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide
CID 23729178
methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 23729233
methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 23729458
methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 23729460
1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea
CID 23729462
methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
CID 23729463

Frequently Asked Questions

What is the IUPAC name of N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide?
The IUPAC name of N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide (CID 123973096) is N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide.
What is the SMILES notation for N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide?
The canonical SMILES for N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide is CCC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide?
The InChIKey is OJVJGUYEZYLHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-3-15(22)20(2)12-6-13(17)16-14(7-12)21(4-5-23-16)9-11-8-18-10-19-11/h6-8,10H,3-5,9H2,1-2H3,(H,18,19).
What are the key properties of N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide?
N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide has a molecular weight of 334.81 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide is sourced from PubChem (CID 123973096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).