N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide

C35H46N4O5 — CID 68969074

About N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide

N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide (PubChem CID 68969074) 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-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide
• PubChem CID: 68969074
• Molecular Formula: C35H46N4O5
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.35
• IUPAC Name: N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide
• SMILES: CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OCC4CCN(C(C)C)CC4)cc3)cc2)c(OC)c1
• InChI: InChI=1S/C35H46N4O5/c1-6-27(7-2)37-35(41)38-29-12-17-32(33(22-29)42-5)44-31-15-10-28(11-16-31)36-34(40)26-8-13-30(14-9-26)43-23-25-18-20-39(21-19-25)24(3)4/h8-17,22,24-25,27H,6-7,18-21,23H2,1-5H3,(H,36,40)(H2,37,38,41)
• InChIKey: ZPNMOSOWIZWOPV-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide?

The IUPAC name of N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide (CID 68969074) is N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide.

What is the SMILES notation for N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide?

The canonical SMILES for N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide is CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OCC4CCN(C(C)C)CC4)cc3)cc2)c(OC)c1.

What is the InChIKey of N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide?

The InChIKey is ZPNMOSOWIZWOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O5/c1-6-27(7-2)37-35(41)38-29-12-17-32(33(22-29)42-5)44-31-15-10-28(11-16-31)36-34(40)26-8-13-30(14-9-26)43-23-25-18-20-39(21-19-25)24(3)4/h8-17,22,24-25,27H,6-7,18-21,23H2,1-5H3,(H,36,40)(H2,37,38,41).

What are the key properties of N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide?

N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide has a molecular weight of 602.78 g/mol, XLogP of 7.55, 13 rotatable bonds, 3 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-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide is sourced from PubChem (CID 68969074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).