3-[4-[3-[3-(diethylamino)propoxy]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(3-hydroxypropyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea

C37H49N5O4 — CID 67632397

About 3-[4-[3-[3-(diethylamino)propoxy]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(3-hydroxypropyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea

3-[4-[3-[3-(diethylamino)propoxy]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(3-hydroxypropyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (PubChem CID 67632397) has the molecular formula C37H49N5O4 and a molecular weight of 627.83 g/mol. Its IUPAC name is 3-[4-[3-[3-(diethylamino)propoxy]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(3-hydroxypropyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.

Molecular Properties

• Compound Name: 3-[4-[3-[3-(diethylamino)propoxy]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(3-hydroxypropyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
• PubChem CID: 67632397
• Molecular Formula: C37H49N5O4
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.38
• IUPAC Name: 3-[4-[3-[3-(diethylamino)propoxy]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(3-hydroxypropyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
• SMILES: CCN(CC)CCCOc1cccc(-c2cc(C(C)C)c(NC(=O)N(CCCO)c3cc4cccnc4[nH]c3=O)c(C(C)C)c2)c1
• InChI: InChI=1S/C37H49N5O4/c1-7-41(8-2)17-12-20-46-30-15-9-13-27(21-30)29-22-31(25(3)4)34(32(23-29)26(5)6)39-37(45)42(18-11-19-43)33-24-28-14-10-16-38-35(28)40-36(33)44/h9-10,13-16,21-26,43H,7-8,11-12,17-20H2,1-6H3,(H,39,45)(H,38,40,44)
• InChIKey: RHRSXENXYASTBF-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 110.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-(diethylamino)propoxy]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(3-hydroxypropyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?

The IUPAC name of 3-[4-[3-[3-(diethylamino)propoxy]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(3-hydroxypropyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (CID 67632397) is 3-[4-[3-[3-(diethylamino)propoxy]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(3-hydroxypropyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.

What is the SMILES notation for 3-[4-[3-[3-(diethylamino)propoxy]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(3-hydroxypropyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?

The canonical SMILES for 3-[4-[3-[3-(diethylamino)propoxy]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(3-hydroxypropyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is CCN(CC)CCCOc1cccc(-c2cc(C(C)C)c(NC(=O)N(CCCO)c3cc4cccnc4[nH]c3=O)c(C(C)C)c2)c1.

What is the InChIKey of 3-[4-[3-[3-(diethylamino)propoxy]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(3-hydroxypropyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?

The InChIKey is RHRSXENXYASTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O4/c1-7-41(8-2)17-12-20-46-30-15-9-13-27(21-30)29-22-31(25(3)4)34(32(23-29)26(5)6)39-37(45)42(18-11-19-43)33-24-28-14-10-16-38-35(28)40-36(33)44/h9-10,13-16,21-26,43H,7-8,11-12,17-20H2,1-6H3,(H,39,45)(H,38,40,44).

What are the key properties of 3-[4-[3-[3-(diethylamino)propoxy]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(3-hydroxypropyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?

3-[4-[3-[3-(diethylamino)propoxy]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(3-hydroxypropyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea has a molecular weight of 627.83 g/mol, XLogP of 7.37, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[3-(diethylamino)propoxy]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(3-hydroxypropyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is sourced from PubChem (CID 67632397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).