2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide

C35H37N5O3 — CID 174301234

IUPAC2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide
SMILESCN(C)CCCN1c2ccccc2N(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3CN)cc2)CC1C=O
InChIInChI=1S/C35H37N5O3/c1-38(2)20-9-21-39-28(24-41)23-40(33-15-8-7-14-32(33)39)35(43)25-16-18-27(19-17-25)37-34(42)31-13-6-5-12-30(31)29-11-4-3-10-26(29)22-36/h3-8,10-19,24,28H,9,20-23,36H2,1-2H3,(H,37,42)
InChIKeyFDLWNSZOLVLTLP-UHFFFAOYSA-N
MW575.71 g/mol
LogP5.05
Rot. Bonds10

About 2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide

2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide (PubChem CID 174301234) has the molecular formula C35H37N5O3 and a molecular weight of 575.71 g/mol. Its IUPAC name is 2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide
PubChem CID174301234
Molecular FormulaC35H37N5O3
Molecular Weight575.71 g/mol
Exact Mass575.29
IUPAC Name2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide
SMILESCN(C)CCCN1c2ccccc2N(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3CN)cc2)CC1C=O
InChIInChI=1S/C35H37N5O3/c1-38(2)20-9-21-39-28(24-41)23-40(33-15-8-7-14-32(33)39)35(43)25-16-18-27(19-17-25)37-34(42)31-13-6-5-12-30(31)29-11-4-3-10-26(29)22-36/h3-8,10-19,24,28H,9,20-23,36H2,1-2H3,(H,37,42)
InChIKeyFDLWNSZOLVLTLP-UHFFFAOYSA-N
XLogP5.05
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide?
The IUPAC name of 2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide (CID 174301234) is 2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide.
What is the SMILES notation for 2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide?
The canonical SMILES for 2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide is CN(C)CCCN1c2ccccc2N(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3CN)cc2)CC1C=O.
What is the InChIKey of 2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide?
The InChIKey is FDLWNSZOLVLTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O3/c1-38(2)20-9-21-39-28(24-41)23-40(33-15-8-7-14-32(33)39)35(43)25-16-18-27(19-17-25)37-34(42)31-13-6-5-12-30(31)29-11-4-3-10-26(29)22-36/h3-8,10-19,24,28H,9,20-23,36H2,1-2H3,(H,37,42).
What are the key properties of 2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide?
2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide has a molecular weight of 575.71 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 174301234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).