1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one

C37H37Br2Cl2N5O6 — CID 160899883

IUPAC1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCC(C)Oc1ccc(-c2nn(Cc3ccc(Br)cc3)c(=O)o2)cc1Cl.CNC(=O)N(Cc1ccc(Br)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C19H21BrClN3O3.C18H16BrClN2O3/c1-12(2)27-17-9-6-14(10-16(17)21)18(25)23-24(19(26)22-3)11-13-4-7-15(20)8-5-13;1-11(2)24-16-8-5-13(9-15(16)20)17-21-22(18(23)25-17)10-12-3-6-14(19)7-4-12/h4-10,12H,11H2,1-3H3,(H,22,26)(H,23,25);3-9,11H,10H2,1-2H3
InChIKeySPJBGZZDAUONLO-UHFFFAOYSA-N
MW878.45 g/mol
LogP9.13
Rot. Bonds10

About 1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one

1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one (PubChem CID 160899883) has the molecular formula C37H37Br2Cl2N5O6 and a molecular weight of 878.45 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
PubChem CID160899883
Molecular FormulaC37H37Br2Cl2N5O6
Molecular Weight878.45 g/mol
Exact Mass875.05
IUPAC Name1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCC(C)Oc1ccc(-c2nn(Cc3ccc(Br)cc3)c(=O)o2)cc1Cl.CNC(=O)N(Cc1ccc(Br)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C19H21BrClN3O3.C18H16BrClN2O3/c1-12(2)27-17-9-6-14(10-16(17)21)18(25)23-24(19(26)22-3)11-13-4-7-15(20)8-5-13;1-11(2)24-16-8-5-13(9-15(16)20)17-21-22(18(23)25-17)10-12-3-6-14(19)7-4-12/h4-10,12H,11H2,1-3H3,(H,22,26)(H,23,25);3-9,11H,10H2,1-2H3
InChIKeySPJBGZZDAUONLO-UHFFFAOYSA-N
XLogP9.13
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.45
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane
CID 158265559
1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea
CID 69160553
5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one
CID 163703791
3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
CID 143461405
5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one
CID 141136376
(2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide
CID 147871098
3-chloro-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide
CID 110762419
3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide
CID 143134875
1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 58404573
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338018
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
3-chloro-4-propan-2-yloxy-N-(pyridin-2-ylmethyl)benzamide
CID 110762427

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one (CID 160899883) is 1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one is CC(C)Oc1ccc(-c2nn(Cc3ccc(Br)cc3)c(=O)o2)cc1Cl.CNC(=O)N(Cc1ccc(Br)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is SPJBGZZDAUONLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN3O3.C18H16BrClN2O3/c1-12(2)27-17-9-6-14(10-16(17)21)18(25)23-24(19(26)22-3)11-13-4-7-15(20)8-5-13;1-11(2)24-16-8-5-13(9-15(16)20)17-21-22(18(23)25-17)10-12-3-6-14(19)7-4-12/h4-10,12H,11H2,1-3H3,(H,22,26)(H,23,25);3-9,11H,10H2,1-2H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 878.45 g/mol, XLogP of 9.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 160899883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).