[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate

C25H30N2O5 — CID 10743162

IUPAC[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C25H30N2O5/c1-3-4-13-26-25(29)31-22-8-5-7-19(16-22)18-27(2)14-6-15-30-21-11-9-20-10-12-24(28)32-23(20)17-21/h5,7-12,16-17H,3-4,6,13-15,18H2,1-2H3,(H,26,29)
InChIKeyMTHAAFJWKDKWDN-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.58
Rot. Bonds11

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

[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate (PubChem CID 10743162) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate
PubChem CID10743162
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C25H30N2O5/c1-3-4-13-26-25(29)31-22-8-5-7-19(16-22)18-27(2)14-6-15-30-21-11-9-20-10-12-24(28)32-23(20)17-21/h5,7-12,16-17H,3-4,6,13-15,18H2,1-2H3,(H,26,29)
InChIKeyMTHAAFJWKDKWDN-UHFFFAOYSA-N
XLogP4.58
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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({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-[({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl}(propyl)amino)methyl]phenyl N-methylcarbamate hydrochloride
CID 10553759
3-[({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl}(propan-2-yl)amino)methyl]phenyl N-heptylcarbamate hydrochloride
CID 10555466
3-{[methyl({3-[(4-oxo-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-propylcarbamate hydrochloride
CID 10575968
3-{[methyl({3-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-butylcarbamate hydrochloride
CID 10578606
3-{[methyl({3-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-heptylcarbamate hydrochloride
CID 10627292
3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})amino]methyl}phenyl N-butylcarbamate
CID 10648705
3-[({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl}(propyl)amino)methyl]phenyl N-heptylcarbamate hydrochloride
CID 10651118

Frequently Asked Questions

What is the IUPAC name of [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
The IUPAC name of [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate (CID 10743162) is [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate.
What is the SMILES notation for [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
The canonical SMILES for [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate is CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1.
What is the InChIKey of [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
The InChIKey is MTHAAFJWKDKWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-3-4-13-26-25(29)31-22-8-5-7-19(16-22)18-27(2)14-6-15-30-21-11-9-20-10-12-24(28)32-23(20)17-21/h5,7-12,16-17H,3-4,6,13-15,18H2,1-2H3,(H,26,29).
What are the key properties of [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate has a molecular weight of 438.52 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate is sourced from PubChem (CID 10743162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).