N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide

C26H27N2O3+ — CID 8504065

IUPACN-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide
SMILESO=C(NC[C@H]1C[NH+](Cc2ccccc2)CCO1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H26N2O3/c29-26(25-21-10-4-6-12-23(21)31-24-13-7-5-11-22(24)25)27-16-20-18-28(14-15-30-20)17-19-8-2-1-3-9-19/h1-13,20,25H,14-18H2,(H,27,29)/p+1/t20-/m0/s1
InChIKeyZSVPTLLXMNUDSL-FQEVSTJZSA-O
MW415.51 g/mol
LogP2.52
Rot. Bonds5

About N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide

N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide (PubChem CID 8504065) has the molecular formula C26H27N2O3+ and a molecular weight of 415.51 g/mol. Its IUPAC name is N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide
PubChem CID8504065
Molecular FormulaC26H27N2O3+
Molecular Weight415.51 g/mol
Exact Mass415.20
IUPAC NameN-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide
SMILESO=C(NC[C@H]1C[NH+](Cc2ccccc2)CCO1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H26N2O3/c29-26(25-21-10-4-6-12-23(21)31-24-13-7-5-11-22(24)25)27-16-20-18-28(14-15-30-20)17-19-8-2-1-3-9-19/h1-13,20,25H,14-18H2,(H,27,29)/p+1/t20-/m0/s1
InChIKeyZSVPTLLXMNUDSL-FQEVSTJZSA-O
XLogP2.52
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 752957
N-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate
CID 87352971
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 94825344
N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 8504089
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide
CID 8006465
N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 8511058
N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-6-morpholin-4-ylpyridin-1-ium-3-carboxamide
CID 7221705
N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide
CID 5112519
1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 9094566
N-[(1-phenylpyrrolidin-2-yl)methyl]-9H-xanthene-9-carboxamide
CID 90619794
N-[(1-phenylcyclopropyl)methyl]-9H-xanthene-9-carboxamide
CID 42145603
N-(3-cyclopropyl-3-hydroxypropyl)-9H-xanthene-9-carboxamide
CID 71787480

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide (CID 8504065) is N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide is O=C(NC[C@H]1C[NH+](Cc2ccccc2)CCO1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide?
The InChIKey is ZSVPTLLXMNUDSL-FQEVSTJZSA-O. The full InChI is InChI=1S/C26H26N2O3/c29-26(25-21-10-4-6-12-23(21)31-24-13-7-5-11-22(24)25)27-16-20-18-28(14-15-30-20)17-19-8-2-1-3-9-19/h1-13,20,25H,14-18H2,(H,27,29)/p+1/t20-/m0/s1.
What are the key properties of N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide?
N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide has a molecular weight of 415.51 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 8504065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).