1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea

C20H25N5O6 — CID 19773210

IUPAC1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea
SMILESO=C1NC(=O)/C(=C/c2cc(OCCCNC(=O)NC3CCCCC3)ccc2[N+](=O)[O-])N1
InChIInChI=1S/C20H25N5O6/c26-18-16(23-20(28)24-18)12-13-11-15(7-8-17(13)25(29)30)31-10-4-9-21-19(27)22-14-5-2-1-3-6-14/h7-8,11-12,14H,1-6,9-10H2,(H2,21,22,27)(H2,23,24,26,28)/b16-12-
InChIKeyANCMUDJPSBAAJY-VBKFSLOCSA-N
MW431.45 g/mol
LogP2.18
Rot. Bonds8

About 1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea

1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea (PubChem CID 19773210) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea
PubChem CID19773210
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Name1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea
SMILESO=C1NC(=O)/C(=C/c2cc(OCCCNC(=O)NC3CCCCC3)ccc2[N+](=O)[O-])N1
InChIInChI=1S/C20H25N5O6/c26-18-16(23-20(28)24-18)12-13-11-15(7-8-17(13)25(29)30)31-10-4-9-21-19(27)22-14-5-2-1-3-6-14/h7-8,11-12,14H,1-6,9-10H2,(H2,21,22,27)(H2,23,24,26,28)/b16-12-
InChIKeyANCMUDJPSBAAJY-VBKFSLOCSA-N
XLogP2.18
TPSA151.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea
CID 19773195
5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid
CID 70414611
ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate
CID 70414235
ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate
CID 70415098
(5E)-5-[[5-(2-ethoxyethoxy)-2-nitrophenyl]methylidene]imidazolidine-2,4-dione
CID 70414385
1-[2-(4-bromophenoxy)ethyl]-3-cyclohexylurea
CID 47467269
1-cycloheptyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 38159345
1-cyclopentyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]urea
CID 112974844
1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
CID 47009180
2-(3-chloro-4-nitrophenoxy)-N-cyclohexylacetamide
CID 78977054
N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide
CID 13364984
1-[3-(4-tert-butylphenoxy)propyl]-3-cyclopropylurea
CID 108882913

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea?
The IUPAC name of 1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea (CID 19773210) is 1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea is O=C1NC(=O)/C(=C/c2cc(OCCCNC(=O)NC3CCCCC3)ccc2[N+](=O)[O-])N1.
What is the InChIKey of 1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea?
The InChIKey is ANCMUDJPSBAAJY-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H25N5O6/c26-18-16(23-20(28)24-18)12-13-11-15(7-8-17(13)25(29)30)31-10-4-9-21-19(27)22-14-5-2-1-3-6-14/h7-8,11-12,14H,1-6,9-10H2,(H2,21,22,27)(H2,23,24,26,28)/b16-12-.
What are the key properties of 1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea?
1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea has a molecular weight of 431.45 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea is sourced from PubChem (CID 19773210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).