1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea

C19H21BrClN3O3 — CID 69160553

IUPAC1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea
SMILESCC(C)Oc1ccc(C(=O)NNC(=O)N(C)Cc2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C19H21BrClN3O3/c1-12(2)27-17-9-6-14(10-16(17)21)18(25)22-23-19(26)24(3)11-13-4-7-15(20)8-5-13/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyJLQSEHITDBFTDO-UHFFFAOYSA-N
MW454.75 g/mol
LogP4.38
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea

1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea (PubChem CID 69160553) has the molecular formula C19H21BrClN3O3 and a molecular weight of 454.75 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea
PubChem CID69160553
Molecular FormulaC19H21BrClN3O3
Molecular Weight454.75 g/mol
Exact Mass453.05
IUPAC Name1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea
SMILESCC(C)Oc1ccc(C(=O)NNC(=O)N(C)Cc2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C19H21BrClN3O3/c1-12(2)27-17-9-6-14(10-16(17)21)18(25)22-23-19(26)24(3)11-13-4-7-15(20)8-5-13/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyJLQSEHITDBFTDO-UHFFFAOYSA-N
XLogP4.38
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.75
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide
CID 110762419
4-bromo-N'-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]benzohydrazide
CID 1107974
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
N-[(4-bromophenyl)methyl]-3,4-dichloro-N-methylbenzamide
CID 60628401
3-bromo-N'-[2-(2,4-dichlorophenoxy)acetyl]-4-propan-2-yloxybenzohydrazide
CID 17355468
2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415366
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
N'-[2-(4-bromophenoxy)acetyl]-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 26655569
3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 173146094
1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710
3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide
CID 143134875
N-[2-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17355287

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea (CID 69160553) is 1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea is CC(C)Oc1ccc(C(=O)NNC(=O)N(C)Cc2ccc(Br)cc2)cc1Cl.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea?
The InChIKey is JLQSEHITDBFTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN3O3/c1-12(2)27-17-9-6-14(10-16(17)21)18(25)22-23-19(26)24(3)11-13-4-7-15(20)8-5-13/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea?
1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea has a molecular weight of 454.75 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-1-methylurea is sourced from PubChem (CID 69160553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).