N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide

C30H26BrN3O4 — CID 17046394

IUPACN-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3cc(Br)ccc3OCCc3ccccc3)cc2)c1
InChIInChI=1S/C30H26BrN3O4/c1-20-6-5-9-23(18-20)28(35)32-25-13-10-22(11-14-25)29(36)33-34-30(37)26-19-24(31)12-15-27(26)38-17-16-21-7-3-2-4-8-21/h2-15,18-19H,16-17H2,1H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeySNNKYKMLTAHICX-UHFFFAOYSA-N
MW572.46 g/mol
LogP5.71
Rot. Bonds8

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

N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide (PubChem CID 17046394) has the molecular formula C30H26BrN3O4 and a molecular weight of 572.46 g/mol. Its IUPAC name is N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide
PubChem CID17046394
Molecular FormulaC30H26BrN3O4
Molecular Weight572.46 g/mol
Exact Mass571.11
IUPAC NameN-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3cc(Br)ccc3OCCc3ccccc3)cc2)c1
InChIInChI=1S/C30H26BrN3O4/c1-20-6-5-9-23(18-20)28(35)32-25-13-10-22(11-14-25)29(36)33-34-30(37)26-19-24(31)12-15-27(26)38-17-16-21-7-3-2-4-8-21/h2-15,18-19H,16-17H2,1H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeySNNKYKMLTAHICX-UHFFFAOYSA-N
XLogP5.71
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.46
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 17046423
N-[4-[[(5-bromo-2-butoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 17350275
N-(3-benzamidophenyl)-5-bromo-2-(2-phenylethoxy)benzamide
CID 17234918
5-bromo-2-(2-methoxyethoxy)-N-[4-[(3-methylbenzoyl)amino]phenyl]benzamide
CID 17252356
5-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 17199571
5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351189
5-bromo-2-hexoxy-N'-(3-methylbenzoyl)benzohydrazide
CID 17343478
N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylbenzamide
CID 17357383
5-bromo-N-(4-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17046073
N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046203
5-bromo-N'-[4-(3-methylbutoxy)benzoyl]-2-(2-phenylethoxy)benzohydrazide
CID 17046444
N'-benzoyl-5-bromo-2-(2-methoxyethoxy)benzohydrazide
CID 17357395

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide (CID 17046394) is N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3cc(Br)ccc3OCCc3ccccc3)cc2)c1.
What is the InChIKey of N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide?
The InChIKey is SNNKYKMLTAHICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN3O4/c1-20-6-5-9-23(18-20)28(35)32-25-13-10-22(11-14-25)29(36)33-34-30(37)26-19-24(31)12-15-27(26)38-17-16-21-7-3-2-4-8-21/h2-15,18-19H,16-17H2,1H3,(H,32,35)(H,33,36)(H,34,37).
What are the key properties of N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide?
N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide has a molecular weight of 572.46 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 17046394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).