1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea

C24H37N3O2 — CID 143307535

IUPAC1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea
SMILESC/C=C\C(=CC/C(=C/OC1=CCC=C(N)C=C1)CCC)NC(=O)NC(CC)CC
InChIInChI=1S/C24H37N3O2/c1-5-10-19(18-29-23-13-9-12-20(25)15-17-23)14-16-22(11-6-2)27-24(28)26-21(7-3)8-4/h6,11-13,15-18,21H,5,7-10,14,25H2,1-4H3,(H2,26,27,28)/b11-6-,19-18+,22-16?
InChIKeyGLBXAXAAYVLXPS-AFBSJESBSA-N
MW399.58 g/mol
LogP5.71
Rot. Bonds11

About 1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea

1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea (PubChem CID 143307535) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea
PubChem CID143307535
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea
SMILESC/C=C\C(=CC/C(=C/OC1=CCC=C(N)C=C1)CCC)NC(=O)NC(CC)CC
InChIInChI=1S/C24H37N3O2/c1-5-10-19(18-29-23-13-9-12-20(25)15-17-23)14-16-22(11-6-2)27-24(28)26-21(7-3)8-4/h6,11-13,15-18,21H,5,7-10,14,25H2,1-4H3,(H2,26,27,28)/b11-6-,19-18+,22-16?
InChIKeyGLBXAXAAYVLXPS-AFBSJESBSA-N
XLogP5.71
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea
CID 130413190
N-(4,6-dimethoxycyclohepta-1,3,5-trien-1-yl)-5-ethenyl-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane
CID 143001983
1-(2,4-Dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea
CID 143043711
1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea;ethene
CID 143307530
Ethane;1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea
CID 156824639
N-(4,6-dimethoxycyclohepta-1,3,5-trien-1-yl)-5-ethenyl-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 143001984
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
1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea
CID 156824587
1-[(5-Methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea
CID 156824640

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea?
The IUPAC name of 1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea (CID 143307535) is 1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea.
What is the SMILES notation for 1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea?
The canonical SMILES for 1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea is C/C=C\C(=CC/C(=C/OC1=CCC=C(N)C=C1)CCC)NC(=O)NC(CC)CC.
What is the InChIKey of 1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea?
The InChIKey is GLBXAXAAYVLXPS-AFBSJESBSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-5-10-19(18-29-23-13-9-12-20(25)15-17-23)14-16-22(11-6-2)27-24(28)26-21(7-3)8-4/h6,11-13,15-18,21H,5,7-10,14,25H2,1-4H3,(H2,26,27,28)/b11-6-,19-18+,22-16?.
What are the key properties of 1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea?
1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea has a molecular weight of 399.58 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,7E)-7-[(5-aminocyclohepta-1,4,6-trien-1-yl)oxymethylidene]deca-2,4-dien-4-yl]-3-pentan-3-ylurea is sourced from PubChem (CID 143307535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).