N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide

C26H26N2O2 — CID 9049776

IUPACN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide
SMILESO=C(NCc1ccc(CN2CCCC2)cc1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H26N2O2/c29-26(27-17-19-11-13-20(14-12-19)18-28-15-5-6-16-28)25-21-7-1-3-9-23(21)30-24-10-4-2-8-22(24)25/h1-4,7-14,25H,5-6,15-18H2,(H,27,29)
InChIKeyBAFYKXOIOBXIOK-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.84
Rot. Bonds5

About N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide

N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide (PubChem CID 9049776) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide
PubChem CID9049776
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC NameN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide
SMILESO=C(NCc1ccc(CN2CCCC2)cc1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H26N2O2/c29-26(27-17-19-11-13-20(14-12-19)18-28-15-5-6-16-28)25-21-7-1-3-9-23(21)30-24-10-4-2-8-22(24)25/h1-4,7-14,25H,5-6,15-18H2,(H,27,29)
InChIKeyBAFYKXOIOBXIOK-UHFFFAOYSA-N
XLogP4.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide
CID 5112519
trans-(1R,2R)-2-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 31592161
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 122254285
2-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 18119455
1-benzyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917296
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51313177
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767349
N-[(3-methoxyphenyl)methyl]-9H-xanthene-9-carboxamide
CID 7921022
1-N-phenyl-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-1,4-dicarboxamide
CID 26447107
1-[(2-fluorophenyl)methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917779

Frequently Asked Questions

What is the IUPAC name of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide (CID 9049776) is N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide is O=C(NCc1ccc(CN2CCCC2)cc1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide?
The InChIKey is BAFYKXOIOBXIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c29-26(27-17-19-11-13-20(14-12-19)18-28-15-5-6-16-28)25-21-7-1-3-9-23(21)30-24-10-4-2-8-22(24)25/h1-4,7-14,25H,5-6,15-18H2,(H,27,29).
What are the key properties of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide?
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 9049776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).