N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide

C22H26BrN3O5 — CID 17357411

IUPACN-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NNC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C22H26BrN3O5/c1-14(2)12-20(27)24-17-7-4-15(5-8-17)21(28)25-26-22(29)18-13-16(23)6-9-19(18)31-11-10-30-3/h4-9,13-14H,10-12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyILOAEKTXJKMDPD-UHFFFAOYSA-N
MW492.37 g/mol
LogP3.53
Rot. Bonds9

About N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide

N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide (PubChem CID 17357411) has the molecular formula C22H26BrN3O5 and a molecular weight of 492.37 g/mol. Its IUPAC name is N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide
PubChem CID17357411
Molecular FormulaC22H26BrN3O5
Molecular Weight492.37 g/mol
Exact Mass491.11
IUPAC NameN-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NNC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C22H26BrN3O5/c1-14(2)12-20(27)24-17-7-4-15(5-8-17)21(28)25-26-22(29)18-13-16(23)6-9-19(18)31-11-10-30-3/h4-9,13-14H,10-12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyILOAEKTXJKMDPD-UHFFFAOYSA-N
XLogP3.53
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide
CID 17350925
N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide
CID 17050985
N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylbenzamide
CID 17357383
N'-benzoyl-5-bromo-2-(2-methoxyethoxy)benzohydrazide
CID 17357395
N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylpropanamide
CID 17051053
5-bromo-2-(2-methoxyethoxy)-N'-(4-phenylbenzoyl)benzohydrazide
CID 17357345
N-(4-acetamidophenyl)-5-bromo-2-(2-methoxyethoxy)benzamide
CID 17357157
N-[4-[[(5-bromo-2-butoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 17350275
5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351193
5-bromo-2-(2-methoxyethoxy)-N-[4-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 43887620
5-bromo-N-[4-(2-methoxyethoxy)phenyl]-2-(3-methylbutoxy)benzamide
CID 17350835
N'-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-iodo-4-methoxybenzohydrazide
CID 17357364

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide (CID 17357411) is N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide is COCCOc1ccc(Br)cc1C(=O)NNC(=O)c1ccc(NC(=O)CC(C)C)cc1.
What is the InChIKey of N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide?
The InChIKey is ILOAEKTXJKMDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O5/c1-14(2)12-20(27)24-17-7-4-15(5-8-17)21(28)25-26-22(29)18-13-16(23)6-9-19(18)31-11-10-30-3/h4-9,13-14H,10-12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide?
N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide has a molecular weight of 492.37 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 17357411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).