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

C38H45N3O5 — CID 134156002

IUPACN-[2-[3-(dimethylamino)propoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3OCCCN(C)C)ccc2OC)c1
InChIInChI=1S/C38H45N3O5/c1-40(2)20-7-23-45-37-26-28(27-10-14-31(15-11-27)46-32-18-21-41(3)22-19-32)12-16-35(37)39-38(42)30-13-17-36(44-5)34(25-30)29-8-6-9-33(24-29)43-4/h6,8-17,24-26,32H,7,18-23H2,1-5H3,(H,39,42)
InChIKeyWGPVEIDUJPNPMO-UHFFFAOYSA-N
MW623.79 g/mol
LogP7.09
Rot. Bonds13

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

N-[2-[3-(dimethylamino)propoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 134156002) has the molecular formula C38H45N3O5 and a molecular weight of 623.79 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)propoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID134156002
Molecular FormulaC38H45N3O5
Molecular Weight623.79 g/mol
Exact Mass623.34
IUPAC NameN-[2-[3-(dimethylamino)propoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3OCCCN(C)C)ccc2OC)c1
InChIInChI=1S/C38H45N3O5/c1-40(2)20-7-23-45-37-26-28(27-10-14-31(15-11-27)46-32-18-21-41(3)22-19-32)12-16-35(37)39-38(42)30-13-17-36(44-5)34(25-30)29-8-6-9-33(24-29)43-4/h6,8-17,24-26,32H,7,18-23H2,1-5H3,(H,39,42)
InChIKeyWGPVEIDUJPNPMO-UHFFFAOYSA-N
XLogP7.09
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.79
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[2-[3-(dimethylamino)propoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 134156002) is N-[2-[3-(dimethylamino)propoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)propoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[2-[3-(dimethylamino)propoxy]-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)cc3OCCCN(C)C)ccc2OC)c1.
What is the InChIKey of N-[2-[3-(dimethylamino)propoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is WGPVEIDUJPNPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O5/c1-40(2)20-7-23-45-37-26-28(27-10-14-31(15-11-27)46-32-18-21-41(3)22-19-32)12-16-35(37)39-38(42)30-13-17-36(44-5)34(25-30)29-8-6-9-33(24-29)43-4/h6,8-17,24-26,32H,7,18-23H2,1-5H3,(H,39,42).
What are the key properties of N-[2-[3-(dimethylamino)propoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[2-[3-(dimethylamino)propoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 623.79 g/mol, XLogP of 7.09, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)propoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 134156002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).