N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide

C20H19BrN4O — CID 126027034

IUPACN-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide
SMILESCN(C)c1cccc(C(=O)N/N=C\c2cccn2-c2cccc(Br)c2)c1
InChIInChI=1S/C20H19BrN4O/c1-24(2)17-8-3-6-15(12-17)20(26)23-22-14-19-10-5-11-25(19)18-9-4-7-16(21)13-18/h3-14H,1-2H3,(H,23,26)/b22-14-
InChIKeyPMTOMQVNYIBATD-HMAPJEAMSA-N
MW411.30 g/mol
LogP4.07
Rot. Bonds5

About N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide

N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide (PubChem CID 126027034) has the molecular formula C20H19BrN4O and a molecular weight of 411.30 g/mol. Its IUPAC name is N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide
PubChem CID126027034
Molecular FormulaC20H19BrN4O
Molecular Weight411.30 g/mol
Exact Mass410.07
IUPAC NameN-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide
SMILESCN(C)c1cccc(C(=O)N/N=C\c2cccn2-c2cccc(Br)c2)c1
InChIInChI=1S/C20H19BrN4O/c1-24(2)17-8-3-6-15(12-17)20(26)23-22-14-19-10-5-11-25(19)18-9-4-7-16(21)13-18/h3-14H,1-2H3,(H,23,26)/b22-14-
InChIKeyPMTOMQVNYIBATD-HMAPJEAMSA-N
XLogP4.07
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide
CID 126016581
3-(dimethylamino)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]benzamide
CID 6875121
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide
CID 126025346
3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 5452566
3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126106901
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-(dimethylamino)benzamide
CID 126003739
1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(4-methoxyphenyl)urea
CID 126019313
3-(dimethylamino)-N-[(2-hydroxyphenyl)methylideneamino]benzamide
CID 137065890
1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea
CID 126015964
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide
CID 135982630
N-[(E)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]acetamide
CID 7256184
3-(dimethylamino)-N-[(Z)-(4-hydroxy-3-iodophenyl)methylideneamino]benzamide
CID 137050197

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide?
The IUPAC name of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide (CID 126027034) is N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide.
What is the SMILES notation for N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide?
The canonical SMILES for N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide is CN(C)c1cccc(C(=O)N/N=C\c2cccn2-c2cccc(Br)c2)c1.
What is the InChIKey of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide?
The InChIKey is PMTOMQVNYIBATD-HMAPJEAMSA-N. The full InChI is InChI=1S/C20H19BrN4O/c1-24(2)17-8-3-6-15(12-17)20(26)23-22-14-19-10-5-11-25(19)18-9-4-7-16(21)13-18/h3-14H,1-2H3,(H,23,26)/b22-14-.
What are the key properties of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide?
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide has a molecular weight of 411.30 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide is sourced from PubChem (CID 126027034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).