2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide

C16H21ClN4O3 — CID 137345213

IUPAC2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide
SMILESCc1ncc(CN(CCO)Cc2ccc(OCC(N)=O)c(Cl)c2)[nH]1
InChIInChI=1S/C16H21ClN4O3/c1-11-19-7-13(20-11)9-21(4-5-22)8-12-2-3-15(14(17)6-12)24-10-16(18)23/h2-3,6-7,22H,4-5,8-10H2,1H3,(H2,18,23)(H,19,20)
InChIKeyJNWKZIVASWYFDN-UHFFFAOYSA-N
MW352.82 g/mol
LogP1.23
Rot. Bonds9

About 2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide

2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide (PubChem CID 137345213) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is 2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide
PubChem CID137345213
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Name2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide
SMILESCc1ncc(CN(CCO)Cc2ccc(OCC(N)=O)c(Cl)c2)[nH]1
InChIInChI=1S/C16H21ClN4O3/c1-11-19-7-13(20-11)9-21(4-5-22)8-12-2-3-15(14(17)6-12)24-10-16(18)23/h2-3,6-7,22H,4-5,8-10H2,1H3,(H2,18,23)(H,19,20)
InChIKeyJNWKZIVASWYFDN-UHFFFAOYSA-N
XLogP1.23
TPSA104.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide (CID 137345213) is 2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide is Cc1ncc(CN(CCO)Cc2ccc(OCC(N)=O)c(Cl)c2)[nH]1.
What is the InChIKey of 2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide?
The InChIKey is JNWKZIVASWYFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3/c1-11-19-7-13(20-11)9-21(4-5-22)8-12-2-3-15(14(17)6-12)24-10-16(18)23/h2-3,6-7,22H,4-5,8-10H2,1H3,(H2,18,23)(H,19,20).
What are the key properties of 2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide?
2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide has a molecular weight of 352.82 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[2-hydroxyethyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 137345213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).