4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide

C31H28BrN3O3 — CID 67374630

IUPAC4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1-c1cccc(C(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C31H28BrN3O3/c1-21-18-24(31(37)33-26-9-11-28(12-10-26)35-14-16-38-17-15-35)8-13-29(21)22-4-2-5-23(19-22)30(36)34-27-7-3-6-25(32)20-27/h2-13,18-20H,14-17H2,1H3,(H,33,37)(H,34,36)
InChIKeyKLMIOXSSEDJBCF-UHFFFAOYSA-N
MW570.49 g/mol
LogP6.77
Rot. Bonds6

About 4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide

4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide (PubChem CID 67374630) has the molecular formula C31H28BrN3O3 and a molecular weight of 570.49 g/mol. Its IUPAC name is 4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide
PubChem CID67374630
Molecular FormulaC31H28BrN3O3
Molecular Weight570.49 g/mol
Exact Mass569.13
IUPAC Name4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1-c1cccc(C(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C31H28BrN3O3/c1-21-18-24(31(37)33-26-9-11-28(12-10-26)35-14-16-38-17-15-35)8-13-29(21)22-4-2-5-23(19-22)30(36)34-27-7-3-6-25(32)20-27/h2-13,18-20H,14-17H2,1H3,(H,33,37)(H,34,36)
InChIKeyKLMIOXSSEDJBCF-UHFFFAOYSA-N
XLogP6.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.49
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1H-indazol-6-ylcarbamoyl)phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 67371157
tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate
CID 59822359
3-bromo-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362330
3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1276210
3-fluoro-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 17467075
N-(4-morpholin-4-ylphenyl)-3-thiophen-2-ylbenzamide
CID 117093174
3-bromo-N-[4-(3,3-dimethylmorpholin-4-yl)phenyl]benzamide
CID 110408865
3-bromo-N-(3-chloro-4-morpholin-4-ylphenyl)benzamide
CID 1114261
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467
3-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 795014
N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide
CID 25165292
4-ethoxy-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 100524767

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide?
The IUPAC name of 4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide (CID 67374630) is 4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide.
What is the SMILES notation for 4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide?
The canonical SMILES for 4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide is Cc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1-c1cccc(C(=O)Nc2cccc(Br)c2)c1.
What is the InChIKey of 4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide?
The InChIKey is KLMIOXSSEDJBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrN3O3/c1-21-18-24(31(37)33-26-9-11-28(12-10-26)35-14-16-38-17-15-35)8-13-29(21)22-4-2-5-23(19-22)30(36)34-27-7-3-6-25(32)20-27/h2-13,18-20H,14-17H2,1H3,(H,33,37)(H,34,36).
What are the key properties of 4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide?
4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide has a molecular weight of 570.49 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide is sourced from PubChem (CID 67374630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).