1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea

C21H29N5O4 — CID 44555655

IUPAC1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea
SMILESO=C(NCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOC1CCCCC1
InChIInChI=1S/C21H29N5O4/c27-19-17(18(20(19)28)25-15-9-13-22-14-10-15)23-11-5-2-6-12-24-21(29)26-30-16-7-3-1-4-8-16/h9-10,13-14,16,23H,1-8,11-12H2,(H,22,25)(H2,24,26,29)
InChIKeyCIHHDYXFHCMFDH-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.57
Rot. Bonds11

About 1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea

1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea (PubChem CID 44555655) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea.

Molecular Properties

Compound Name1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea
PubChem CID44555655
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea
SMILESO=C(NCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOC1CCCCC1
InChIInChI=1S/C21H29N5O4/c27-19-17(18(20(19)28)25-15-9-13-22-14-10-15)23-11-5-2-6-12-24-21(29)26-30-16-7-3-1-4-8-16/h9-10,13-14,16,23H,1-8,11-12H2,(H,22,25)(H2,24,26,29)
InChIKeyCIHHDYXFHCMFDH-UHFFFAOYSA-N
XLogP2.57
TPSA121.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea?
The IUPAC name of 1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea (CID 44555655) is 1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea.
What is the SMILES notation for 1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea?
The canonical SMILES for 1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea is O=C(NCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOC1CCCCC1.
What is the InChIKey of 1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea?
The InChIKey is CIHHDYXFHCMFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c27-19-17(18(20(19)28)25-15-9-13-22-14-10-15)23-11-5-2-6-12-24-21(29)26-30-16-7-3-1-4-8-16/h9-10,13-14,16,23H,1-8,11-12H2,(H,22,25)(H2,24,26,29).
What are the key properties of 1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea?
1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea has a molecular weight of 415.49 g/mol, XLogP of 2.57, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea is sourced from PubChem (CID 44555655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).