1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea

C19H36N4O5Si — CID 20649877

IUPAC1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea
SMILESCCCCNC(=O)NC1C2C=CC(C2)C1NC(=O)NCCC[Si](OC)(OC)OC
InChIInChI=1S/C19H36N4O5Si/c1-5-6-10-20-18(24)22-16-14-8-9-15(13-14)17(16)23-19(25)21-11-7-12-29(26-2,27-3)28-4/h8-9,14-17H,5-7,10-13H2,1-4H3,(H2,20,22,24)(H2,21,23,25)
InChIKeyNXVRUDRXABBUOM-UHFFFAOYSA-N
MW428.61 g/mol
LogP1.60
Rot. Bonds12

About 1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea

1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea (PubChem CID 20649877) has the molecular formula C19H36N4O5Si and a molecular weight of 428.61 g/mol. Its IUPAC name is 1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea
PubChem CID20649877
Molecular FormulaC19H36N4O5Si
Molecular Weight428.61 g/mol
Exact Mass428.25
IUPAC Name1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea
SMILESCCCCNC(=O)NC1C2C=CC(C2)C1NC(=O)NCCC[Si](OC)(OC)OC
InChIInChI=1S/C19H36N4O5Si/c1-5-6-10-20-18(24)22-16-14-8-9-15(13-14)17(16)23-19(25)21-11-7-12-29(26-2,27-3)28-4/h8-9,14-17H,5-7,10-13H2,1-4H3,(H2,20,22,24)(H2,21,23,25)
InChIKeyNXVRUDRXABBUOM-UHFFFAOYSA-N
XLogP1.60
TPSA109.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(methylamino)ethyl]-3-(3-trimethoxysilylpropyl)urea
CID 58846540
butyl(trimethoxy)silane;tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 90943066
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
4-(butylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216867
1-butyl-3-(3-methoxycyclopentyl)urea
CID 103082290
N,N'-bis(3-trimethoxysilylpropyl)oxamide
CID 122383973
N-(3-trimethoxysilylpropyl)octanamide
CID 71362207
1-octyl-3-(3-triethoxysilylpropyl)urea
CID 102048521
N-(3-trimethoxysilylpropyl)tricosanamide
CID 175992989
(1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 174032142
3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea
CID 20743189
3-methylsulfanyl-N-[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]propanamide
CID 58903441

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea?
The IUPAC name of 1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea (CID 20649877) is 1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea.
What is the SMILES notation for 1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea?
The canonical SMILES for 1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea is CCCCNC(=O)NC1C2C=CC(C2)C1NC(=O)NCCC[Si](OC)(OC)OC.
What is the InChIKey of 1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea?
The InChIKey is NXVRUDRXABBUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O5Si/c1-5-6-10-20-18(24)22-16-14-8-9-15(13-14)17(16)23-19(25)21-11-7-12-29(26-2,27-3)28-4/h8-9,14-17H,5-7,10-13H2,1-4H3,(H2,20,22,24)(H2,21,23,25).
What are the key properties of 1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea?
1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea has a molecular weight of 428.61 g/mol, XLogP of 1.60, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(3-trimethoxysilylpropylcarbamoylamino)-2-bicyclo[2.2.1]hept-5-enyl]urea is sourced from PubChem (CID 20649877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).