N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide

C31H35FN4O2 — CID 45488920

IUPACN-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(N(C)C)cc2)C(=O)c2ccc(F)cc2)c2ncccc2c1
InChIInChI=1S/C31H35FN4O2/c1-22(34-29-20-28(38-4)19-25-8-5-17-33-30(25)29)7-6-18-36(31(37)24-11-13-26(32)14-12-24)21-23-9-15-27(16-10-23)35(2)3/h5,8-17,19-20,22,34H,6-7,18,21H2,1-4H3
InChIKeyIRHDACAMQZWOKS-UHFFFAOYSA-N
MW514.65 g/mol
LogP6.37
Rot. Bonds11

About N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide

N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide (PubChem CID 45488920) has the molecular formula C31H35FN4O2 and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
PubChem CID45488920
Molecular FormulaC31H35FN4O2
Molecular Weight514.65 g/mol
Exact Mass514.27
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(N(C)C)cc2)C(=O)c2ccc(F)cc2)c2ncccc2c1
InChIInChI=1S/C31H35FN4O2/c1-22(34-29-20-28(38-4)19-25-8-5-17-33-30(25)29)7-6-18-36(31(37)24-11-13-26(32)14-12-24)21-23-9-15-27(16-10-23)35(2)3/h5,8-17,19-20,22,34H,6-7,18,21H2,1-4H3
InChIKeyIRHDACAMQZWOKS-UHFFFAOYSA-N
XLogP6.37
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide (CID 45488920) is N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide is COc1cc(NC(C)CCCN(Cc2ccc(N(C)C)cc2)C(=O)c2ccc(F)cc2)c2ncccc2c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
The InChIKey is IRHDACAMQZWOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O2/c1-22(34-29-20-28(38-4)19-25-8-5-17-33-30(25)29)7-6-18-36(31(37)24-11-13-26(32)14-12-24)21-23-9-15-27(16-10-23)35(2)3/h5,8-17,19-20,22,34H,6-7,18,21H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide has a molecular weight of 514.65 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide is sourced from PubChem (CID 45488920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).