1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea

C21H32N4O4 — CID 110200276

IUPAC1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea
SMILESCOCCCNC(=O)NCC(=O)N1CCCCCNC(=O)CC1c1ccccc1
InChIInChI=1S/C21H32N4O4/c1-29-14-8-12-23-21(28)24-16-20(27)25-13-7-3-6-11-22-19(26)15-18(25)17-9-4-2-5-10-17/h2,4-5,9-10,18H,3,6-8,11-16H2,1H3,(H,22,26)(H2,23,24,28)
InChIKeyBQRJBVVAOUTDPQ-UHFFFAOYSA-N
MW404.51 g/mol
LogP1.58
Rot. Bonds7

About 1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea

1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea (PubChem CID 110200276) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea
PubChem CID110200276
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea
SMILESCOCCCNC(=O)NCC(=O)N1CCCCCNC(=O)CC1c1ccccc1
InChIInChI=1S/C21H32N4O4/c1-29-14-8-12-23-21(28)24-16-20(27)25-13-7-3-6-11-22-19(26)15-18(25)17-9-4-2-5-10-17/h2,4-5,9-10,18H,3,6-8,11-16H2,1H3,(H,22,26)(H2,23,24,28)
InChIKeyBQRJBVVAOUTDPQ-UHFFFAOYSA-N
XLogP1.58
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea?
The IUPAC name of 1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea (CID 110200276) is 1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea is COCCCNC(=O)NCC(=O)N1CCCCCNC(=O)CC1c1ccccc1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea?
The InChIKey is BQRJBVVAOUTDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-29-14-8-12-23-21(28)24-16-20(27)25-13-7-3-6-11-22-19(26)15-18(25)17-9-4-2-5-10-17/h2,4-5,9-10,18H,3,6-8,11-16H2,1H3,(H,22,26)(H2,23,24,28).
What are the key properties of 1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea?
1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea has a molecular weight of 404.51 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea is sourced from PubChem (CID 110200276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).