benzyl 2-(9H-xanthen-9-ylmethylamino)acetate

C23H21NO3 — CID 101123441

IUPACbenzyl 2-(9H-xanthen-9-ylmethylamino)acetate
SMILESO=C(CNCC1c2ccccc2Oc2ccccc21)OCc1ccccc1
InChIInChI=1S/C23H21NO3/c25-23(26-16-17-8-2-1-3-9-17)15-24-14-20-18-10-4-6-12-21(18)27-22-13-7-5-11-19(20)22/h1-13,20,24H,14-16H2
InChIKeyKGMQYCWRILMVBV-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.26
Rot. Bonds6

About benzyl 2-(9H-xanthen-9-ylmethylamino)acetate

benzyl 2-(9H-xanthen-9-ylmethylamino)acetate (PubChem CID 101123441) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is benzyl 2-(9H-xanthen-9-ylmethylamino)acetate.

Molecular Properties

Compound Namebenzyl 2-(9H-xanthen-9-ylmethylamino)acetate
PubChem CID101123441
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Namebenzyl 2-(9H-xanthen-9-ylmethylamino)acetate
SMILESO=C(CNCC1c2ccccc2Oc2ccccc21)OCc1ccccc1
InChIInChI=1S/C23H21NO3/c25-23(26-16-17-8-2-1-3-9-17)15-24-14-20-18-10-4-6-12-21(18)27-22-13-7-5-11-19(20)22/h1-13,20,24H,14-16H2
InChIKeyKGMQYCWRILMVBV-UHFFFAOYSA-N
XLogP4.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9H-xanthen-9-yl)acetic acid
CID 834662
benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate
CID 118409408
benzyl 2-(cyclopropanecarbonylamino)acetate
CID 26878245
1-phenyl-2-(9H-xanthen-9-yl)ethanone
CID 12510354
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-(piperidin-4-ylamino)acetate
CID 19853378
benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
CID 4868209
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
benzyl 2-[(5-methyl-1-benzofuran-2-carbonyl)amino]acetate
CID 60550544
benzyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899424
benzyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]acetate
CID 118525620
benzyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]acetate
CID 11460698

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(9H-xanthen-9-ylmethylamino)acetate?
The IUPAC name of benzyl 2-(9H-xanthen-9-ylmethylamino)acetate (CID 101123441) is benzyl 2-(9H-xanthen-9-ylmethylamino)acetate.
What is the SMILES notation for benzyl 2-(9H-xanthen-9-ylmethylamino)acetate?
The canonical SMILES for benzyl 2-(9H-xanthen-9-ylmethylamino)acetate is O=C(CNCC1c2ccccc2Oc2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl 2-(9H-xanthen-9-ylmethylamino)acetate?
The InChIKey is KGMQYCWRILMVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c25-23(26-16-17-8-2-1-3-9-17)15-24-14-20-18-10-4-6-12-21(18)27-22-13-7-5-11-19(20)22/h1-13,20,24H,14-16H2.
What are the key properties of benzyl 2-(9H-xanthen-9-ylmethylamino)acetate?
benzyl 2-(9H-xanthen-9-ylmethylamino)acetate has a molecular weight of 359.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(9H-xanthen-9-ylmethylamino)acetate is sourced from PubChem (CID 101123441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).