3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea

C21H26N4O2 — CID 135967835

IUPAC3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea
SMILESCCc1c(C)[nH]c2c1/C(=N/N(C)C(=O)Nc1ccc(C(C)=O)cc1)CCC2
InChIInChI=1S/C21H26N4O2/c1-5-17-13(2)22-18-7-6-8-19(20(17)18)24-25(4)21(27)23-16-11-9-15(10-12-16)14(3)26/h9-12,22H,5-8H2,1-4H3,(H,23,27)/b24-19+
InChIKeyDNBCPNZDQVZJRD-LYBHJNIJSA-N
MW366.47 g/mol
LogP4.29
Rot. Bonds4

About 3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea

3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea (PubChem CID 135967835) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea
PubChem CID135967835
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea
SMILESCCc1c(C)[nH]c2c1/C(=N/N(C)C(=O)Nc1ccc(C(C)=O)cc1)CCC2
InChIInChI=1S/C21H26N4O2/c1-5-17-13(2)22-18-7-6-8-19(20(17)18)24-25(4)21(27)23-16-11-9-15(10-12-16)14(3)26/h9-12,22H,5-8H2,1-4H3,(H,23,27)/b24-19+
InChIKeyDNBCPNZDQVZJRD-LYBHJNIJSA-N
XLogP4.29
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea with MolForge

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Related Compounds

(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)hydrazine
CID 137183049
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CID 61346463
3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
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3-(4-acetylphenyl)-1-methyl-1-pentan-2-ylurea
CID 47186238
3-(4-acetylphenyl)-1-methyl-1-pentylurea
CID 61347403
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CID 60724134
N-(4-acetylphenyl)acetamide;fluoromethane
CID 160517938
N-(4-acetylphenyl)-2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetamide
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3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea
CID 115612021
ethyl 4-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143804
N-(4-acetylphenyl)ethanethioamide;propane
CID 143275437
3-(4-acetylphenyl)-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 151198154

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea?
The IUPAC name of 3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea (CID 135967835) is 3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea.
What is the SMILES notation for 3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea?
The canonical SMILES for 3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea is CCc1c(C)[nH]c2c1/C(=N/N(C)C(=O)Nc1ccc(C(C)=O)cc1)CCC2.
What is the InChIKey of 3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea?
The InChIKey is DNBCPNZDQVZJRD-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-5-17-13(2)22-18-7-6-8-19(20(17)18)24-25(4)21(27)23-16-11-9-15(10-12-16)14(3)26/h9-12,22H,5-8H2,1-4H3,(H,23,27)/b24-19+.
What are the key properties of 3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea?
3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea has a molecular weight of 366.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea is sourced from PubChem (CID 135967835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).