1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea

C21H33N3O3 — CID 143307531

IUPAC1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea
SMILESC/C=C(\C/C=C\CN)OC1=C(OC)CC=C(NC(=O)NC(CC)CC)C=C1
InChIInChI=1S/C21H33N3O3/c1-5-16(6-2)23-21(25)24-17-11-13-19(26-4)20(14-12-17)27-18(7-3)10-8-9-15-22/h7-9,11-12,14,16H,5-6,10,13,15,22H2,1-4H3,(H2,23,24,25)/b9-8-,18-7+
InChIKeyMYYJVLRDESLUMN-VUVDDXAYSA-N
MW375.51 g/mol
LogP4.00
Rot. Bonds10

About 1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea

1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea (PubChem CID 143307531) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea
PubChem CID143307531
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea
SMILESC/C=C(\C/C=C\CN)OC1=C(OC)CC=C(NC(=O)NC(CC)CC)C=C1
InChIInChI=1S/C21H33N3O3/c1-5-16(6-2)23-21(25)24-17-11-13-19(26-4)20(14-12-17)27-18(7-3)10-8-9-15-22/h7-9,11-12,14,16H,5-6,10,13,15,22H2,1-4H3,(H2,23,24,25)/b9-8-,18-7+
InChIKeyMYYJVLRDESLUMN-VUVDDXAYSA-N
XLogP4.00
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea?
The IUPAC name of 1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea (CID 143307531) is 1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea.
What is the SMILES notation for 1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea?
The canonical SMILES for 1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea is C/C=C(\C/C=C\CN)OC1=C(OC)CC=C(NC(=O)NC(CC)CC)C=C1.
What is the InChIKey of 1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea?
The InChIKey is MYYJVLRDESLUMN-VUVDDXAYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-5-16(6-2)23-21(25)24-17-11-13-19(26-4)20(14-12-17)27-18(7-3)10-8-9-15-22/h7-9,11-12,14,16H,5-6,10,13,15,22H2,1-4H3,(H2,23,24,25)/b9-8-,18-7+.
What are the key properties of 1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea?
1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea has a molecular weight of 375.51 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea is sourced from PubChem (CID 143307531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).