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

C44H45N3O2 — CID 174310594

IUPAC2-[4-(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-c3ccc(CN)cc3)cc2)Cc2ccccc2-1
InChIInChI=1S/C44H45N3O2/c1-47(2)26-8-11-30-10-7-15-38-37(30)24-25-39-36-13-4-3-9-33(36)27-41(42(38)39)43(48)32-20-22-34(23-21-32)46-44(49)40-14-6-5-12-35(40)31-18-16-29(28-45)17-19-31/h3-6,9,12-14,16-25,30,41H,7-8,10-11,15,26-28,45H2,1-2H3,(H,46,49)
InChIKeyKWXBNMUPQBAZKC-UHFFFAOYSA-N
MW647.86 g/mol
LogP9.02
Rot. Bonds10

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

2-[4-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide (PubChem CID 174310594) has the molecular formula C44H45N3O2 and a molecular weight of 647.86 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide
PubChem CID174310594
Molecular FormulaC44H45N3O2
Molecular Weight647.86 g/mol
Exact Mass647.35
IUPAC Name2-[4-(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-c3ccc(CN)cc3)cc2)Cc2ccccc2-1
InChIInChI=1S/C44H45N3O2/c1-47(2)26-8-11-30-10-7-15-38-37(30)24-25-39-36-13-4-3-9-33(36)27-41(42(38)39)43(48)32-20-22-34(23-21-32)46-44(49)40-14-6-5-12-35(40)31-18-16-29(28-45)17-19-31/h3-6,9,12-14,16-25,30,41H,7-8,10-11,15,26-28,45H2,1-2H3,(H,46,49)
InChIKeyKWXBNMUPQBAZKC-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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Related Compounds

2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide
CID 174413976
2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine
CID 174352414
2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid
CID 174413970
2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine
CID 174301236
(4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone
CID 174360304
2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide
CID 174303208
1-N-[4-(aminomethyl)phenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 67175982
N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 19607940
3-[4-(aminomethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea
CID 102865027
N-[4-(aminomethyl)phenyl]-2-[3-(dimethylamino)propyl-methylamino]propanamide
CID 63693223
N-[4-(cyclopropylcarbamoyl)phenyl]-2-phenylbenzamide
CID 51299795
2-[2-(aminomethyl)phenyl]-N-[4-[4-[3-(dimethylamino)propyl]-3-formyl-2,3-dihydroquinoxaline-1-carbonyl]phenyl]benzamide
CID 174301234

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide (CID 174310594) is 2-[4-(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-[4-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide?
The canonical SMILES for 2-[4-(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-c3ccc(CN)cc3)cc2)Cc2ccccc2-1.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide?
The InChIKey is KWXBNMUPQBAZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N3O2/c1-47(2)26-8-11-30-10-7-15-38-37(30)24-25-39-36-13-4-3-9-33(36)27-41(42(38)39)43(48)32-20-22-34(23-21-32)46-44(49)40-14-6-5-12-35(40)31-18-16-29(28-45)17-19-31/h3-6,9,12-14,16-25,30,41H,7-8,10-11,15,26-28,45H2,1-2H3,(H,46,49).
What are the key properties of 2-[4-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide?
2-[4-(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-[4-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide is sourced from PubChem (CID 174310594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).