1-[3-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea

C26H40N6O2 — CID 142145838

IUPAC1-[3-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea
SMILESCCCC(CCNC(=O)NC(C)C)CCOCC(CC)n1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C26H40N6O2/c1-5-9-19(12-14-28-26(33)30-18(3)4)13-15-34-16-20(6-2)32-17-29-23-24(32)21-10-7-8-11-22(21)31-25(23)27/h7-8,10-11,17-20H,5-6,9,12-16H2,1-4H3,(H2,27,31)(H2,28,30,33)
InChIKeySYPJNNDVSQIPNS-UHFFFAOYSA-N
MW468.65 g/mol
LogP5.04
Rot. Bonds13

About 1-[3-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea

1-[3-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea (PubChem CID 142145838) has the molecular formula C26H40N6O2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 1-[3-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea
PubChem CID142145838
Molecular FormulaC26H40N6O2
Molecular Weight468.65 g/mol
Exact Mass468.32
IUPAC Name1-[3-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea
SMILESCCCC(CCNC(=O)NC(C)C)CCOCC(CC)n1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C26H40N6O2/c1-5-9-19(12-14-28-26(33)30-18(3)4)13-15-34-16-20(6-2)32-17-29-23-24(32)21-10-7-8-11-22(21)31-25(23)27/h7-8,10-11,17-20H,5-6,9,12-16H2,1-4H3,(H2,27,31)(H2,28,30,33)
InChIKeySYPJNNDVSQIPNS-UHFFFAOYSA-N
XLogP5.04
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea (CID 142145838) is 1-[3-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea is CCCC(CCNC(=O)NC(C)C)CCOCC(CC)n1cnc2c(N)nc3ccccc3c21.
What is the InChIKey of 1-[3-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea?
The InChIKey is SYPJNNDVSQIPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O2/c1-5-9-19(12-14-28-26(33)30-18(3)4)13-15-34-16-20(6-2)32-17-29-23-24(32)21-10-7-8-11-22(21)31-25(23)27/h7-8,10-11,17-20H,5-6,9,12-16H2,1-4H3,(H2,27,31)(H2,28,30,33).
What are the key properties of 1-[3-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea?
1-[3-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea has a molecular weight of 468.65 g/mol, XLogP of 5.04, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)butoxy]ethyl]hexyl]-3-propan-2-ylurea is sourced from PubChem (CID 142145838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).