N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide

C36H28N2O4 — CID 5112519

IUPACN-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide
SMILESO=C(NCc1cccc(CNC(=O)C2c3ccccc3Oc3ccccc32)c1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C36H28N2O4/c39-35(33-25-12-1-5-16-29(25)41-30-17-6-2-13-26(30)33)37-21-23-10-9-11-24(20-23)22-38-36(40)34-27-14-3-7-18-31(27)42-32-19-8-4-15-28(32)34/h1-20,33-34H,21-22H2,(H,37,39)(H,38,40)
InChIKeyIPZRFFLVLHIXDC-UHFFFAOYSA-N
MW552.63 g/mol
LogP6.79
Rot. Bonds6

About N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide

N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide (PubChem CID 5112519) has the molecular formula C36H28N2O4 and a molecular weight of 552.63 g/mol. Its IUPAC name is N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide
PubChem CID5112519
Molecular FormulaC36H28N2O4
Molecular Weight552.63 g/mol
Exact Mass552.20
IUPAC NameN-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide
SMILESO=C(NCc1cccc(CNC(=O)C2c3ccccc3Oc3ccccc32)c1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C36H28N2O4/c39-35(33-25-12-1-5-16-29(25)41-30-17-6-2-13-26(30)33)37-21-23-10-9-11-24(20-23)22-38-36(40)34-27-14-3-7-18-31(27)42-32-19-8-4-15-28(32)34/h1-20,33-34H,21-22H2,(H,37,39)(H,38,40)
InChIKeyIPZRFFLVLHIXDC-UHFFFAOYSA-N
XLogP6.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methoxyphenyl)methyl]-9H-xanthene-9-carboxamide
CID 7921022
N-[(4-methoxyphenyl)methyl]-9H-xanthene-9-carboxamide
CID 669611
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide
CID 9049776
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-9H-xanthene-9-carboxamide
CID 9193847
N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-9H-xanthene-9-carboxamide
CID 55781233
N-[(2-methoxyphenyl)methyl]-9H-xanthene-9-carboxamide
CID 669612
N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 114313112
N-(1-adamantylmethyl)-9H-xanthene-9-carboxamide
CID 3584771
N-[(1-phenylcyclopropyl)methyl]-9H-xanthene-9-carboxamide
CID 42145603
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide
CID 121049623
N-[[(2S)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 752957
N-(2-hydroxy-3-methoxy-2-methylpropyl)-9H-xanthene-9-carboxamide
CID 90501021

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide (CID 5112519) is N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide is O=C(NCc1cccc(CNC(=O)C2c3ccccc3Oc3ccccc32)c1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide?
The InChIKey is IPZRFFLVLHIXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O4/c39-35(33-25-12-1-5-16-29(25)41-30-17-6-2-13-26(30)33)37-21-23-10-9-11-24(20-23)22-38-36(40)34-27-14-3-7-18-31(27)42-32-19-8-4-15-28(32)34/h1-20,33-34H,21-22H2,(H,37,39)(H,38,40).
What are the key properties of N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide?
N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide has a molecular weight of 552.63 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 5112519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).