1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea

C25H26N4O5 — CID 6105690

IUPAC1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea
SMILESC#CCOc1ccc(/C=N\NC(=O)N/N=C\c2ccc(OCC#C)c(OCC)c2)cc1OCC
InChIInChI=1S/C25H26N4O5/c1-5-13-33-21-11-9-19(15-23(21)31-7-3)17-26-28-25(30)29-27-18-20-10-12-22(34-14-6-2)24(16-20)32-8-4/h1-2,9-12,15-18H,7-8,13-14H2,3-4H3,(H2,28,29,30)/b26-17-,27-18-
InChIKeyXUUYWDOUZUBHCM-HXNKFHKOSA-N
MW462.51 g/mol
LogP3.18
Rot. Bonds12

About 1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea

1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea (PubChem CID 6105690) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea
PubChem CID6105690
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea
SMILESC#CCOc1ccc(/C=N\NC(=O)N/N=C\c2ccc(OCC#C)c(OCC)c2)cc1OCC
InChIInChI=1S/C25H26N4O5/c1-5-13-33-21-11-9-19(15-23(21)31-7-3)17-26-28-25(30)29-27-18-20-10-12-22(34-14-6-2)24(16-20)32-8-4/h1-2,9-12,15-18H,7-8,13-14H2,3-4H3,(H2,28,29,30)/b26-17-,27-18-
InChIKeyXUUYWDOUZUBHCM-HXNKFHKOSA-N
XLogP3.18
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 9077784
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea
CID 168533701
N-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3283419
N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline
CID 9076289
N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126307229
2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 2306447
N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 7037969
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea
CID 168536139
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 6004946
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea?
The IUPAC name of 1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea (CID 6105690) is 1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea?
The canonical SMILES for 1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea is C#CCOc1ccc(/C=N\NC(=O)N/N=C\c2ccc(OCC#C)c(OCC)c2)cc1OCC.
What is the InChIKey of 1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea?
The InChIKey is XUUYWDOUZUBHCM-HXNKFHKOSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-5-13-33-21-11-9-19(15-23(21)31-7-3)17-26-28-25(30)29-27-18-20-10-12-22(34-14-6-2)24(16-20)32-8-4/h1-2,9-12,15-18H,7-8,13-14H2,3-4H3,(H2,28,29,30)/b26-17-,27-18-.
What are the key properties of 1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea?
1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea has a molecular weight of 462.51 g/mol, XLogP of 3.18, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 6105690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).