N-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide

C33H36N4O4 — CID 134475005

IUPACN-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1cccc(CN(CCN(C)C)C(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1
InChIInChI=1S/C33H36N4O4/c1-36(2)18-19-37(22-24-6-4-9-30(20-24)41-3)33(40)29-8-5-7-28(21-29)31(23-38)35-32(39)27-12-10-25(11-13-27)26-14-16-34-17-15-26/h4-17,20-21,31,38H,18-19,22-23H2,1-3H3,(H,35,39)/t31-/m1/s1
InChIKeyCUQXXCNXVBZIOK-WJOKGBTCSA-N
MW552.68 g/mol
LogP4.42
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide

N-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide (PubChem CID 134475005) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide
PubChem CID134475005
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1cccc(CN(CCN(C)C)C(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1
InChIInChI=1S/C33H36N4O4/c1-36(2)18-19-37(22-24-6-4-9-30(20-24)41-3)33(40)29-8-5-7-28(21-29)31(23-38)35-32(39)27-12-10-25(11-13-27)26-14-16-34-17-15-26/h4-17,20-21,31,38H,18-19,22-23H2,1-3H3,(H,35,39)/t31-/m1/s1
InChIKeyCUQXXCNXVBZIOK-WJOKGBTCSA-N
XLogP4.42
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide (CID 134475005) is N-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide is COc1cccc(CN(CCN(C)C)C(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide?
The InChIKey is CUQXXCNXVBZIOK-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-36(2)18-19-37(22-24-6-4-9-30(20-24)41-3)33(40)29-8-5-7-28(21-29)31(23-38)35-32(39)27-12-10-25(11-13-27)26-14-16-34-17-15-26/h4-17,20-21,31,38H,18-19,22-23H2,1-3H3,(H,35,39)/t31-/m1/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide has a molecular weight of 552.68 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 134475005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).