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

C16H20ClN5O2 — CID 23729238

IUPAC1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea
SMILESCCN(C(=O)NC)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H20ClN5O2/c1-3-22(16(23)18-2)12-6-13(17)15-14(7-12)21(4-5-24-15)9-11-8-19-10-20-11/h6-8,10H,3-5,9H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyJGCIZLAPJDNCOW-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.63
Rot. Bonds4

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

1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea (PubChem CID 23729238) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea.

Molecular Properties

Compound Name1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea
PubChem CID23729238
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea
SMILESCCN(C(=O)NC)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H20ClN5O2/c1-3-22(16(23)18-2)12-6-13(17)15-14(7-12)21(4-5-24-15)9-11-8-19-10-20-11/h6-8,10H,3-5,9H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyJGCIZLAPJDNCOW-UHFFFAOYSA-N
XLogP2.63
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.63
H-Bond Donors ≤ 52
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
1-(5-chloro-2-methoxyphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 44305830
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-[2-(1H-imidazol-5-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 127587905
N-(5-Chloro-2-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-C]pyridine-5-carboxamide
CID 53145258
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

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea?
The IUPAC name of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea (CID 23729238) is 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea.
What is the SMILES notation for 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea?
The canonical SMILES for 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea is CCN(C(=O)NC)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea?
The InChIKey is JGCIZLAPJDNCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-3-22(16(23)18-2)12-6-13(17)15-14(7-12)21(4-5-24-15)9-11-8-19-10-20-11/h6-8,10H,3-5,9H2,1-2H3,(H,18,23)(H,19,20).
What are the key properties of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea?
1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea has a molecular weight of 349.82 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea is sourced from PubChem (CID 23729238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).