N-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C37H43N3O5 — CID 134136753

IUPACN-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)c(OCCN(C)C)c3)ccc2OC)c1
InChIInChI=1S/C37H43N3O5/c1-39(2)21-22-44-36-25-29(12-15-33(36)26-9-13-30(14-10-26)45-31-17-19-40(3)20-18-31)38-37(41)28-11-16-35(43-5)34(24-28)27-7-6-8-32(23-27)42-4/h6-16,23-25,31H,17-22H2,1-5H3,(H,38,41)
InChIKeyCWWKRYMTITVWAK-UHFFFAOYSA-N
MW609.77 g/mol
LogP6.70
Rot. Bonds12

About N-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 134136753) has the molecular formula C37H43N3O5 and a molecular weight of 609.77 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID134136753
Molecular FormulaC37H43N3O5
Molecular Weight609.77 g/mol
Exact Mass609.32
IUPAC NameN-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)c(OCCN(C)C)c3)ccc2OC)c1
InChIInChI=1S/C37H43N3O5/c1-39(2)21-22-44-36-25-29(12-15-33(36)26-9-13-30(14-10-26)45-31-17-19-40(3)20-18-31)38-37(41)28-11-16-35(43-5)34(24-28)27-7-6-8-32(23-27)42-4/h6-16,23-25,31H,17-22H2,1-5H3,(H,38,41)
InChIKeyCWWKRYMTITVWAK-UHFFFAOYSA-N
XLogP6.70
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 134136753) is N-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)c(OCCN(C)C)c3)ccc2OC)c1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is CWWKRYMTITVWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O5/c1-39(2)21-22-44-36-25-29(12-15-33(36)26-9-13-30(14-10-26)45-31-17-19-40(3)20-18-31)38-37(41)28-11-16-35(43-5)34(24-28)27-7-6-8-32(23-27)42-4/h6-16,23-25,31H,17-22H2,1-5H3,(H,38,41).
What are the key properties of N-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 609.77 g/mol, XLogP of 6.70, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 134136753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).