N-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide

C33H35N3O4 — CID 139301057

IUPACN-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
SMILESCOc1cc(C)c(C(=O)NC(CO)Cc2ccc(C#N)cc2)cc1-c1ccc(CNC(C)c2ccc(C)cc2)o1
InChIInChI=1S/C33H35N3O4/c1-21-5-11-26(12-6-21)23(3)35-19-28-13-14-31(40-28)30-17-29(22(2)15-32(30)39-4)33(38)36-27(20-37)16-24-7-9-25(18-34)10-8-24/h5-15,17,23,27,35,37H,16,19-20H2,1-4H3,(H,36,38)
InChIKeyBCBXKCBCQSYEIB-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.63
Rot. Bonds11

About N-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide

N-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide (PubChem CID 139301057) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
PubChem CID139301057
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC NameN-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
SMILESCOc1cc(C)c(C(=O)NC(CO)Cc2ccc(C#N)cc2)cc1-c1ccc(CNC(C)c2ccc(C)cc2)o1
InChIInChI=1S/C33H35N3O4/c1-21-5-11-26(12-6-21)23(3)35-19-28-13-14-31(40-28)30-17-29(22(2)15-32(30)39-4)33(38)36-27(20-37)16-24-7-9-25(18-34)10-8-24/h5-15,17,23,27,35,37H,16,19-20H2,1-4H3,(H,36,38)
InChIKeyBCBXKCBCQSYEIB-UHFFFAOYSA-N
XLogP5.63
TPSA107.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
The IUPAC name of N-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide (CID 139301057) is N-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
The canonical SMILES for N-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide is COc1cc(C)c(C(=O)NC(CO)Cc2ccc(C#N)cc2)cc1-c1ccc(CNC(C)c2ccc(C)cc2)o1.
What is the InChIKey of N-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
The InChIKey is BCBXKCBCQSYEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-21-5-11-26(12-6-21)23(3)35-19-28-13-14-31(40-28)30-17-29(22(2)15-32(30)39-4)33(38)36-27(20-37)16-24-7-9-25(18-34)10-8-24/h5-15,17,23,27,35,37H,16,19-20H2,1-4H3,(H,36,38).
What are the key properties of N-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
N-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide has a molecular weight of 537.66 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 139301057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).