1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea

C29H32N4O3 — CID 42721341

IUPAC1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
SMILESCOc1ccccc1-n1c(C(C)N(Cc2ccccc2)C(=O)NC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C29H32N4O3/c1-20(32(28(35)31-29(2,3)4)19-21-13-7-6-8-14-21)26-30-23-16-10-9-15-22(23)27(34)33(26)24-17-11-12-18-25(24)36-5/h6-18,20H,19H2,1-5H3,(H,31,35)
InChIKeyPSSBQQPDSZIJNL-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.47
Rot. Bonds6

About 1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea

1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea (PubChem CID 42721341) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
PubChem CID42721341
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
SMILESCOc1ccccc1-n1c(C(C)N(Cc2ccccc2)C(=O)NC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C29H32N4O3/c1-20(32(28(35)31-29(2,3)4)19-21-13-7-6-8-14-21)26-30-23-16-10-9-15-22(23)27(34)33(26)24-17-11-12-18-25(24)36-5/h6-18,20H,19H2,1-5H3,(H,31,35)
InChIKeyPSSBQQPDSZIJNL-UHFFFAOYSA-N
XLogP5.47
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-tert-butyl-1-propylurea
CID 42722153
3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea
CID 42720657
N-ethyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]heptanamide
CID 42720914
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 769883
N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
CID 42657642
2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 7236674
N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)naphthalene-1-carboxamide
CID 3973669
2-chloro-N-ethyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenylacetamide
CID 42720910
3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
CID 42721038
N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5,5-trimethylhexanamide
CID 3926733
N-ethyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]naphthalene-2-carboxamide
CID 42720907
N-benzyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
CID 42723693

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?
The IUPAC name of 1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea (CID 42721341) is 1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea.
What is the SMILES notation for 1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?
The canonical SMILES for 1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea is COc1ccccc1-n1c(C(C)N(Cc2ccccc2)C(=O)NC(C)(C)C)nc2ccccc2c1=O.
What is the InChIKey of 1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?
The InChIKey is PSSBQQPDSZIJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-20(32(28(35)31-29(2,3)4)19-21-13-7-6-8-14-21)26-30-23-16-10-9-15-22(23)27(34)33(26)24-17-11-12-18-25(24)36-5/h6-18,20H,19H2,1-5H3,(H,31,35).
What are the key properties of 1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?
1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea has a molecular weight of 484.60 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea is sourced from PubChem (CID 42721341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).