1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea

C17H25N3O5 — CID 1358989

IUPAC1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea
SMILESCOc1cc(C(=O)NNC(=O)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C17H25N3O5/c1-23-13-9-11(10-14(24-2)15(13)25-3)16(21)19-20-17(22)18-12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3,(H,19,21)(H2,18,20,22)
InChIKeyMXICDJDHVDPZKA-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.99
Rot. Bonds5

About 1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea

1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea (PubChem CID 1358989) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea
PubChem CID1358989
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea
SMILESCOc1cc(C(=O)NNC(=O)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C17H25N3O5/c1-23-13-9-11(10-14(24-2)15(13)25-3)16(21)19-20-17(22)18-12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3,(H,19,21)(H2,18,20,22)
InChIKeyMXICDJDHVDPZKA-UHFFFAOYSA-N
XLogP1.99
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 6723761
N'-(3-cyclopentylpropanoyl)-3,4,5-trimethoxybenzohydrazide
CID 4043294
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013227
1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 8624992
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3,4,5-trimethoxybenzamide
CID 108549277
N'-(cyclohexylidenemethyl)-3,4,5-trimethoxybenzohydrazide
CID 2164338
N-cyclohexyl-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 109250436
N-cyclopentyl-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108984057
N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 4509539
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea?
The IUPAC name of 1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea (CID 1358989) is 1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea?
The canonical SMILES for 1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea is COc1cc(C(=O)NNC(=O)NC2CCCCC2)cc(OC)c1OC.
What is the InChIKey of 1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea?
The InChIKey is MXICDJDHVDPZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-23-13-9-11(10-14(24-2)15(13)25-3)16(21)19-20-17(22)18-12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea?
1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea has a molecular weight of 351.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea is sourced from PubChem (CID 1358989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).