N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide

C29H30BrN5O3 — CID 3550129

IUPACN-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide
SMILESCCOc1ccc(-n2c(C(C)N3CCN(C(=O)Nc4ccccc4Br)CC3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H30BrN5O3/c1-3-38-22-14-12-21(13-15-22)35-27(31-25-10-6-4-8-23(25)28(35)36)20(2)33-16-18-34(19-17-33)29(37)32-26-11-7-5-9-24(26)30/h4-15,20H,3,16-19H2,1-2H3,(H,32,37)
InChIKeyWFUOSYFCWZRZLC-UHFFFAOYSA-N
MW576.50 g/mol
LogP5.46
Rot. Bonds6

About N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide

N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide (PubChem CID 3550129) has the molecular formula C29H30BrN5O3 and a molecular weight of 576.50 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide
PubChem CID3550129
Molecular FormulaC29H30BrN5O3
Molecular Weight576.50 g/mol
Exact Mass575.15
IUPAC NameN-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide
SMILESCCOc1ccc(-n2c(C(C)N3CCN(C(=O)Nc4ccccc4Br)CC3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H30BrN5O3/c1-3-38-22-14-12-21(13-15-22)35-27(31-25-10-6-4-8-23(25)28(35)36)20(2)33-16-18-34(19-17-33)29(37)32-26-11-7-5-9-24(26)30/h4-15,20H,3,16-19H2,1-2H3,(H,32,37)
InChIKeyWFUOSYFCWZRZLC-UHFFFAOYSA-N
XLogP5.46
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
CID 3497094
3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 5131817
3-(4-ethoxyphenyl)-2-[(1S)-1-(methylamino)ethyl]quinazolin-4-one
CID 769872
2-(1-bromoethyl)-3-(4-ethoxyphenyl)quinazolin-4-one
CID 58601638
2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4642570
3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722333
3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42716002
2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 11649790
N-(4-bromophenyl)-4-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714297
4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42719605
2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 42717280
3-(2-ethoxyphenyl)-2-[1-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 11627395

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide (CID 3550129) is N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide is CCOc1ccc(-n2c(C(C)N3CCN(C(=O)Nc4ccccc4Br)CC3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide?
The InChIKey is WFUOSYFCWZRZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN5O3/c1-3-38-22-14-12-21(13-15-22)35-27(31-25-10-6-4-8-23(25)28(35)36)20(2)33-16-18-34(19-17-33)29(37)32-26-11-7-5-9-24(26)30/h4-15,20H,3,16-19H2,1-2H3,(H,32,37).
What are the key properties of N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide?
N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide has a molecular weight of 576.50 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 3550129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).