tert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate

C24H26N2O5 — CID 134137608

IUPACtert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate
SMILESCc1cc(=O)oc2cc(NC(=O)CCc3ccc(NC(=O)OC(C)(C)C)cc3)ccc12
InChIInChI=1S/C24H26N2O5/c1-15-13-22(28)30-20-14-18(10-11-19(15)20)25-21(27)12-7-16-5-8-17(9-6-16)26-23(29)31-24(2,3)4/h5-6,8-11,13-14H,7,12H2,1-4H3,(H,25,27)(H,26,29)
InChIKeyAKGZAWJJWCRYRJ-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.02
Rot. Bonds5

About tert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate

tert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate (PubChem CID 134137608) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate
PubChem CID134137608
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Nametert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate
SMILESCc1cc(=O)oc2cc(NC(=O)CCc3ccc(NC(=O)OC(C)(C)C)cc3)ccc12
InChIInChI=1S/C24H26N2O5/c1-15-13-22(28)30-20-14-18(10-11-19(15)20)25-21(27)12-7-16-5-8-17(9-6-16)26-23(29)31-24(2,3)4/h5-6,8-11,13-14H,7,12H2,1-4H3,(H,25,27)(H,26,29)
InChIKeyAKGZAWJJWCRYRJ-UHFFFAOYSA-N
XLogP5.02
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]propanamide
CID 134132292
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
N'-hydroxy-N-(4-methyl-2-oxochromen-7-yl)octanediamide
CID 53393956
2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2166757
3-cyclopentyl-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 26878521
[(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 146254066
tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate
CID 122173666
6-acetamido-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 10758804
N-(4-methyl-2-oxochromen-7-yl)-2-naphthalen-2-ylacetamide
CID 26878478
benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate
CID 11478207
butyl N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 3690863
1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea
CID 110749119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate (CID 134137608) is tert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate is Cc1cc(=O)oc2cc(NC(=O)CCc3ccc(NC(=O)OC(C)(C)C)cc3)ccc12.
What is the InChIKey of tert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate?
The InChIKey is AKGZAWJJWCRYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-15-13-22(28)30-20-14-18(10-11-19(15)20)25-21(27)12-7-16-5-8-17(9-6-16)26-23(29)31-24(2,3)4/h5-6,8-11,13-14H,7,12H2,1-4H3,(H,25,27)(H,26,29).
What are the key properties of tert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate?
tert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate has a molecular weight of 422.48 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate is sourced from PubChem (CID 134137608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).