N-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate

C25H27N2O6- — CID 57374998

IUPACN-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate
SMILESCCC(c1cccc(NC(=O)CN(C(=O)[O-])C(C)(C)C)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)33-23(21)30)15-9-8-10-16(13-15)26-20(28)14-27(24(31)32)25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,28)(H,31,32)/p-1
InChIKeyGNAABBJPKGSBMN-UHFFFAOYSA-M
MW451.50 g/mol
LogP3.42
Rot. Bonds6

About N-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate

N-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate (PubChem CID 57374998) has the molecular formula C25H27N2O6- and a molecular weight of 451.50 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate
PubChem CID57374998
Molecular FormulaC25H27N2O6-
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC NameN-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate
SMILESCCC(c1cccc(NC(=O)CN(C(=O)[O-])C(C)(C)C)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)33-23(21)30)15-9-8-10-16(13-15)26-20(28)14-27(24(31)32)25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,28)(H,31,32)/p-1
InChIKeyGNAABBJPKGSBMN-UHFFFAOYSA-M
XLogP3.42
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide
CID 54734857
tert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate
CID 54689027
2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 57282276
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
tert-butyl N-(2-aminopropanoyl)-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamate
CID 54690946
4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione
CID 87581664
N-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanamide
CID 165351053
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one
CID 71441489
4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one
CID 54728306

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of N-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate (CID 57374998) is N-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for N-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate is CCC(c1cccc(NC(=O)CN(C(=O)[O-])C(C)(C)C)c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of N-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is GNAABBJPKGSBMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)33-23(21)30)15-9-8-10-16(13-15)26-20(28)14-27(24(31)32)25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,28)(H,31,32)/p-1.
What are the key properties of N-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate?
N-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 451.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[2-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 57374998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).