N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide

C26H29BrN4O2 — CID 92663547

IUPACN-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
SMILESCc1cccc(-n2c(C)c(Br)c(/C=N\NC(=O)c3ccc(CN4CCOCC4)cc3)c2C)c1
InChIInChI=1S/C26H29BrN4O2/c1-18-5-4-6-23(15-18)31-19(2)24(25(27)20(31)3)16-28-29-26(32)22-9-7-21(8-10-22)17-30-11-13-33-14-12-30/h4-10,15-16H,11-14,17H2,1-3H3,(H,29,32)/b28-16-
InChIKeyNZMWKMXFSWKKKA-NTFVMDSBSA-N
MW509.45 g/mol
LogP4.76
Rot. Bonds6

About N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide

N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 92663547) has the molecular formula C26H29BrN4O2 and a molecular weight of 509.45 g/mol. Its IUPAC name is N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
PubChem CID92663547
Molecular FormulaC26H29BrN4O2
Molecular Weight509.45 g/mol
Exact Mass508.15
IUPAC NameN-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
SMILESCc1cccc(-n2c(C)c(Br)c(/C=N\NC(=O)c3ccc(CN4CCOCC4)cc3)c2C)c1
InChIInChI=1S/C26H29BrN4O2/c1-18-5-4-6-23(15-18)31-19(2)24(25(27)20(31)3)16-28-29-26(32)22-9-7-21(8-10-22)17-30-11-13-33-14-12-30/h4-10,15-16H,11-14,17H2,1-3H3,(H,29,32)/b28-16-
InChIKeyNZMWKMXFSWKKKA-NTFVMDSBSA-N
XLogP4.76
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(morpholin-4-ylmethyl)-N-[(Z)-[4-[(Z)-[[4-(morpholin-4-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 98123916
N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide
CID 92663452
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 3722316
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 1362638
N-[(4-ethoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 3647150
4-(morpholin-4-ylmethyl)-N-[(3-phenoxyphenyl)methylideneamino]benzamide
CID 1361849
4-(morpholin-4-ylmethyl)-N-[(3-nitrophenyl)methylideneamino]benzamide
CID 3665630
N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-4-(piperidin-1-ylmethyl)benzamide
CID 145127992
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 6181128
N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 5094627
N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 94838624
4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98055924

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide (CID 92663547) is N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide is Cc1cccc(-n2c(C)c(Br)c(/C=N\NC(=O)c3ccc(CN4CCOCC4)cc3)c2C)c1.
What is the InChIKey of N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide?
The InChIKey is NZMWKMXFSWKKKA-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H29BrN4O2/c1-18-5-4-6-23(15-18)31-19(2)24(25(27)20(31)3)16-28-29-26(32)22-9-7-21(8-10-22)17-30-11-13-33-14-12-30/h4-10,15-16H,11-14,17H2,1-3H3,(H,29,32)/b28-16-.
What are the key properties of N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide?
N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 509.45 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 92663547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).