[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate

C31H34N2O5 — CID 10578606

IUPAC[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIInChI=1S/C31H34N2O5/c1-3-4-16-32-31(35)37-26-13-8-10-23(19-26)22-33(2)17-9-18-36-25-14-15-27-28(34)21-29(38-30(27)20-25)24-11-6-5-7-12-24/h5-8,10-15,19-21H,3-4,9,16-18,22H2,1-2H3,(H,32,35)
InChIKeyZRALBZBQZUJSPR-UHFFFAOYSA-N
MW514.62 g/mol
LogP6.25
Rot. Bonds12

About [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate

[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate (PubChem CID 10578606) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate
PubChem CID10578606
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIInChI=1S/C31H34N2O5/c1-3-4-16-32-31(35)37-26-13-8-10-23(19-26)22-33(2)17-9-18-36-25-14-15-27-28(34)21-29(38-30(27)20-25)24-11-6-5-7-12-24/h5-8,10-15,19-21H,3-4,9,16-18,22H2,1-2H3,(H,32,35)
InChIKeyZRALBZBQZUJSPR-UHFFFAOYSA-N
XLogP6.25
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-{[methyl({3-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-methylcarbamate hydrochloride
CID 10553699
Xanthostigmine
CID 10765787
3-{[ethyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})amino]methyl}phenyl N-methylcarbamate
CID 10647656
3-{[methyl({5-[(9-oxo-9H-xanthen-3-yl)oxy]pentyl})amino]methyl}phenyl N-methylcarbamate
CID 10672184
3-[({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl}(propan-2-yl)amino)methyl]phenyl N-methylcarbamate
CID 10695859
3-{[methyl({7-[(9-oxo-9H-xanthen-3-yl)oxy]heptyl})amino]methyl}phenyl N-methylcarbamate
CID 10896395
3-{[methyl(7-{[(2Z)-3-oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl]oxy}heptyl)amino]methyl}phenyl methylcarbamate
CID 11365562
3-{[methyl({5-[(9-oxo-9H-xanthen-3-yl)oxy]pentyl})amino]methyl}phenyl N-heptylcarbamate hydrochloride
CID 10507720
3-{[methyl({4-[(9-oxo-9H-xanthen-3-yl)oxy]butyl})amino]methyl}phenyl N-methylcarbamate hydrochloride
CID 10529304
3-{[methyl({4-[(9-oxo-9H-xanthen-3-yl)oxy]butyl})amino]methyl}phenyl N-heptylcarbamate hydrochloride
CID 10840993
3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})amino]methyl}phenyl N-phenylcarbamate hydrochloride
CID 11800701
3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})amino]methyl}phenyl N-[9-(morpholin-4-yl)nonyl]carbamate
CID 9961034

Frequently Asked Questions

What is the IUPAC name of [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
The IUPAC name of [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate (CID 10578606) is [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate.
What is the SMILES notation for [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
The canonical SMILES for [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate is CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1.
What is the InChIKey of [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
The InChIKey is ZRALBZBQZUJSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-3-4-16-32-31(35)37-26-13-8-10-23(19-26)22-33(2)17-9-18-36-25-14-15-27-28(34)21-29(38-30(27)20-25)24-11-6-5-7-12-24/h5-8,10-15,19-21H,3-4,9,16-18,22H2,1-2H3,(H,32,35).
What are the key properties of [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate has a molecular weight of 514.62 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate is sourced from PubChem (CID 10578606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).