tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate

C18H22N2O6 — CID 86625974

IUPACtert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C18H22N2O6/c1-18(2,3)26-17(24)20-7-6-19-15(22)8-11-9-16(23)25-14-10-12(21)4-5-13(11)14/h4-5,9-10,21H,6-8H2,1-3H3,(H,19,22)(H,20,24)
InChIKeyPAEBPICFAMBUOB-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.68
Rot. Bonds5

About tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate (PubChem CID 86625974) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate
PubChem CID86625974
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Nametert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C18H22N2O6/c1-18(2,3)26-17(24)20-7-6-19-15(22)8-11-9-16(23)25-14-10-12(21)4-5-13(11)14/h4-5,9-10,21H,6-8H2,1-3H3,(H,19,22)(H,20,24)
InChIKeyPAEBPICFAMBUOB-UHFFFAOYSA-N
XLogP1.68
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(7-hydroxy-2-oxochromen-4-yl)-N-[2-[(2-methylpropan-2-yl)oxyamino]ethyl]acetamide
CID 87635198
3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate
CID 6954108
5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid
CID 87148125
(7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646970
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
(7-ethyl-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947250
methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate
CID 158000063
[7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58989116
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405594
tert-butyl N-[2-[[2-(2-hydroxyphenyl)acetyl]amino]ethyl]carbamate
CID 52859596
N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 8767253
4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide
CID 164887624

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate (CID 86625974) is tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate?
The InChIKey is PAEBPICFAMBUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-18(2,3)26-17(24)20-7-6-19-15(22)8-11-9-16(23)25-14-10-12(21)4-5-13(11)14/h4-5,9-10,21H,6-8H2,1-3H3,(H,19,22)(H,20,24).
What are the key properties of tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate has a molecular weight of 362.38 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 86625974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).