N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide

C26H26N4O — CID 6879681

IUPACN-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cccc3ccccc23)c(C)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C26H26N4O/c1-18-16-21(19(2)30(18)23-14-12-22(13-15-23)29(3)4)17-27-28-26(31)25-11-7-9-20-8-5-6-10-24(20)25/h5-17H,1-4H3,(H,28,31)/b27-17+
InChIKeyJXCMSZRVLKFYFL-WPWMEQJKSA-N
MW410.52 g/mol
LogP5.08
Rot. Bonds5

About N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide

N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide (PubChem CID 6879681) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide
PubChem CID6879681
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC NameN-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cccc3ccccc23)c(C)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C26H26N4O/c1-18-16-21(19(2)30(18)23-14-12-22(13-15-23)29(3)4)17-27-28-26(31)25-11-7-9-20-8-5-6-10-24(20)25/h5-17H,1-4H3,(H,28,31)/b27-17+
InChIKeyJXCMSZRVLKFYFL-WPWMEQJKSA-N
XLogP5.08
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1027827
3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 3999217
2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide
CID 29147022
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 3650834
N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126249831
2-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17245346
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126216358
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1027402
N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3377882
2-bromo-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845484
N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
CID 19060999
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxybenzamide
CID 4605846

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide?
The IUPAC name of N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide (CID 6879681) is N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide?
The canonical SMILES for N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide is Cc1cc(/C=N/NC(=O)c2cccc3ccccc23)c(C)n1-c1ccc(N(C)C)cc1.
What is the InChIKey of N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide?
The InChIKey is JXCMSZRVLKFYFL-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H26N4O/c1-18-16-21(19(2)30(18)23-14-12-22(13-15-23)29(3)4)17-27-28-26(31)25-11-7-9-20-8-5-6-10-24(20)25/h5-17H,1-4H3,(H,28,31)/b27-17+.
What are the key properties of N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide?
N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide is sourced from PubChem (CID 6879681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).