N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide

C35H46N4O5 — CID 68969075

IUPACN-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC(C(C)C)C4CCNCC4)cc3)cc2)c(OC)c1
InChIInChI=1S/C35H46N4O5/c1-6-26(7-2)38-35(41)39-28-12-17-31(32(22-28)42-5)43-29-15-10-27(11-16-29)37-34(40)25-8-13-30(14-9-25)44-33(23(3)4)24-18-20-36-21-19-24/h8-17,22-24,26,33,36H,6-7,18-21H2,1-5H3,(H,37,40)(H2,38,39,41)
InChIKeyQYDLMHSPCXGPSG-UHFFFAOYSA-N
MW602.78 g/mol
LogP7.45
Rot. Bonds13

About N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide

N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide (PubChem CID 68969075) has the molecular formula C35H46N4O5 and a molecular weight of 602.78 g/mol. Its IUPAC name is N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide.

Molecular Properties

Compound NameN-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide
PubChem CID68969075
Molecular FormulaC35H46N4O5
Molecular Weight602.78 g/mol
Exact Mass602.35
IUPAC NameN-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC(C(C)C)C4CCNCC4)cc3)cc2)c(OC)c1
InChIInChI=1S/C35H46N4O5/c1-6-26(7-2)38-35(41)39-28-12-17-31(32(22-28)42-5)43-29-15-10-27(11-16-29)37-34(40)25-8-13-30(14-9-25)44-33(23(3)4)24-18-20-36-21-19-24/h8-17,22-24,26,33,36H,6-7,18-21H2,1-5H3,(H,37,40)(H2,38,39,41)
InChIKeyQYDLMHSPCXGPSG-UHFFFAOYSA-N
XLogP7.45
TPSA109.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide?
The IUPAC name of N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide (CID 68969075) is N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide.
What is the SMILES notation for N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide?
The canonical SMILES for N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide is CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC(C(C)C)C4CCNCC4)cc3)cc2)c(OC)c1.
What is the InChIKey of N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide?
The InChIKey is QYDLMHSPCXGPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O5/c1-6-26(7-2)38-35(41)39-28-12-17-31(32(22-28)42-5)43-29-15-10-27(11-16-29)37-34(40)25-8-13-30(14-9-25)44-33(23(3)4)24-18-20-36-21-19-24/h8-17,22-24,26,33,36H,6-7,18-21H2,1-5H3,(H,37,40)(H2,38,39,41).
What are the key properties of N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide?
N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide has a molecular weight of 602.78 g/mol, XLogP of 7.45, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide is sourced from PubChem (CID 68969075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).