2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide

C44H45N3O2 — CID 174413976

IUPAC2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide
SMILESCN(C)CCCC1CCCc2c1ccc1c2C(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3CN)cc2)Cc2ccccc2-1
InChIInChI=1S/C44H45N3O2/c1-47(2)26-10-14-29-13-9-19-38-36(29)24-25-39-34-15-5-3-11-31(34)27-41(42(38)39)43(48)30-20-22-33(23-21-30)46-44(49)40-18-8-7-17-37(40)35-16-6-4-12-32(35)28-45/h3-8,11-12,15-18,20-25,29,41H,9-10,13-14,19,26-28,45H2,1-2H3,(H,46,49)
InChIKeyWYERBULWPSZCIJ-UHFFFAOYSA-N
MW647.86 g/mol
LogP9.02
Rot. Bonds10

About 2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide

2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide (PubChem CID 174413976) has the molecular formula C44H45N3O2 and a molecular weight of 647.86 g/mol. Its IUPAC name is 2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide
PubChem CID174413976
Molecular FormulaC44H45N3O2
Molecular Weight647.86 g/mol
Exact Mass647.35
IUPAC Name2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide
SMILESCN(C)CCCC1CCCc2c1ccc1c2C(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3CN)cc2)Cc2ccccc2-1
InChIInChI=1S/C44H45N3O2/c1-47(2)26-10-14-29-13-9-19-38-36(29)24-25-39-34-15-5-3-11-31(34)27-41(42(38)39)43(48)30-20-22-33(23-21-30)46-44(49)40-18-8-7-17-37(40)35-16-6-4-12-32(35)28-45/h3-8,11-12,15-18,20-25,29,41H,9-10,13-14,19,26-28,45H2,1-2H3,(H,46,49)
InChIKeyWYERBULWPSZCIJ-UHFFFAOYSA-N
XLogP9.02
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.86
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide?
The IUPAC name of 2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide (CID 174413976) is 2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide.
What is the SMILES notation for 2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide?
The canonical SMILES for 2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide is CN(C)CCCC1CCCc2c1ccc1c2C(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3CN)cc2)Cc2ccccc2-1.
What is the InChIKey of 2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide?
The InChIKey is WYERBULWPSZCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N3O2/c1-47(2)26-10-14-29-13-9-19-38-36(29)24-25-39-34-15-5-3-11-31(34)27-41(42(38)39)43(48)30-20-22-33(23-21-30)46-44(49)40-18-8-7-17-37(40)35-16-6-4-12-32(35)28-45/h3-8,11-12,15-18,20-25,29,41H,9-10,13-14,19,26-28,45H2,1-2H3,(H,46,49).
What are the key properties of 2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide?
2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide has a molecular weight of 647.86 g/mol, XLogP of 9.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide is sourced from PubChem (CID 174413976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).