1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea

C28H36N4O6 — CID 143289792

IUPAC1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea
SMILESC=CCOc1cc(OCC=C)c(C(C)C)cc1C(=O)NNC(=O)NC1=CC=C(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C28H36N4O6/c1-5-13-37-24-18-25(38-14-6-2)23(17-22(24)19(3)4)26(33)30-31-28(35)29-21-9-7-20(8-10-21)27(34)32-11-15-36-16-12-32/h5-7,9,17-19H,1-2,8,10-16H2,3-4H3,(H,30,33)(H2,29,31,35)
InChIKeyQLTZRUNODPAMTA-UHFFFAOYSA-N
MW524.62 g/mol
LogP3.35
Rot. Bonds10

About 1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea

1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea (PubChem CID 143289792) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea.

Molecular Properties

Compound Name1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea
PubChem CID143289792
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Name1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea
SMILESC=CCOc1cc(OCC=C)c(C(C)C)cc1C(=O)NNC(=O)NC1=CC=C(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C28H36N4O6/c1-5-13-37-24-18-25(38-14-6-2)23(17-22(24)19(3)4)26(33)30-31-28(35)29-21-9-7-20(8-10-21)27(34)32-11-15-36-16-12-32/h5-7,9,17-19H,1-2,8,10-16H2,3-4H3,(H,30,33)(H2,29,31,35)
InChIKeyQLTZRUNODPAMTA-UHFFFAOYSA-N
XLogP3.35
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(morpholine-4-carbonyl)phenyl]-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzamide
CID 146316459
ethane;5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoic acid
CID 143874720
1-amino-3-[4-(morpholine-4-carbonyl)phenyl]urea;deuterio(fluoro)methane;dichloromethane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1H-1,2,4-triazol-5-one;methane;1-[4-(morpholine-4-carbonyl)phenyl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea;4-[4-(morpholine-4-carbonyl)phenyl]-3-[5-propan-2-yl-2,4-bis(prop-2-enoxy)phenyl]-1H-1,2,4-triazol-5-one;oxolane;4-[5-oxo-3-[5-propan-2-yl-2,4-bis(prop-2-enoxy)phenyl]-1H-1,2,4-triazol-4-yl]benzoic acid;5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoic acid;trichloroborane
CID 158191247
N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzamide
CID 135336988
1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea
CID 89226376
1-morpholin-4-yl-2-(4-prop-2-enoxyanilino)ethanone
CID 54821508
N-[2-(morpholine-4-carbonyl)phenyl]-N'-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 6018951
2-(3-methyl-4-propan-2-ylphenoxy)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 35326706
(3-chloro-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione
CID 3601144
(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione
CID 4650978
(3-bromo-5-propan-2-ylphenyl)-morpholin-4-ylmethanone
CID 164895388
(4-butan-2-yl-3-methoxyphenyl)-morpholin-4-ylmethanone
CID 153363407

Frequently Asked Questions

What is the IUPAC name of 1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea?
The IUPAC name of 1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea (CID 143289792) is 1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea.
What is the SMILES notation for 1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea?
The canonical SMILES for 1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea is C=CCOc1cc(OCC=C)c(C(C)C)cc1C(=O)NNC(=O)NC1=CC=C(C(=O)N2CCOCC2)CC1.
What is the InChIKey of 1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea?
The InChIKey is QLTZRUNODPAMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-5-13-37-24-18-25(38-14-6-2)23(17-22(24)19(3)4)26(33)30-31-28(35)29-21-9-7-20(8-10-21)27(34)32-11-15-36-16-12-32/h5-7,9,17-19H,1-2,8,10-16H2,3-4H3,(H,30,33)(H2,29,31,35).
What are the key properties of 1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea?
1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea has a molecular weight of 524.62 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(morpholine-4-carbonyl)cyclohexa-1,3-dien-1-yl]-3-[[5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoyl]amino]urea is sourced from PubChem (CID 143289792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).