tert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate

C23H26N4O4 — CID 135821268

IUPACtert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H26N4O4/c1-5-27(14-19-25-18-12-7-6-11-17(18)20(28)26-19)21(29)15-9-8-10-16(13-15)24-22(30)31-23(2,3)4/h6-13H,5,14H2,1-4H3,(H,24,30)(H,25,26,28)
InChIKeyBFCBYHUOUGCLKP-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.93
Rot. Bonds5

About tert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate

tert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate (PubChem CID 135821268) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is tert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate
PubChem CID135821268
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Nametert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H26N4O4/c1-5-27(14-19-25-18-12-7-6-11-17(18)20(28)26-19)21(29)15-9-8-10-16(13-15)24-22(30)31-23(2,3)4/h6-13H,5,14H2,1-4H3,(H,24,30)(H,25,26,28)
InChIKeyBFCBYHUOUGCLKP-UHFFFAOYSA-N
XLogP3.93
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821232
tert-butyl N-[(2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-4-methylpentyl]carbamate
CID 136896432
1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(3-propan-2-ylphenyl)urea
CID 136929510
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135821016
3-chloro-5-ethoxy-N-ethyl-4-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 136935245
3-ethoxy-N-ethyl-4-(2-methylpropoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821138
3-(4-acetylphenyl)-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 136948205
1-ethyl-3-(2-methyl-2-phenylpropyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 136948180
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1H-indole-2-carboxamide
CID 135821179
3-chloro-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135722249
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide
CID 135955248
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135702756

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate (CID 135821268) is tert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate?
The InChIKey is BFCBYHUOUGCLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-5-27(14-19-25-18-12-7-6-11-17(18)20(28)26-19)21(29)15-9-8-10-16(13-15)24-22(30)31-23(2,3)4/h6-13H,5,14H2,1-4H3,(H,24,30)(H,25,26,28).
What are the key properties of tert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate has a molecular weight of 422.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 135821268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).