1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea

C13H23Cl2N3O — CID 71947269

IUPAC1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N=C(C(Cl)Cl)N1CCCCCC1
InChIInChI=1S/C13H23Cl2N3O/c1-13(2,3)17-12(19)16-11(10(14)15)18-8-6-4-5-7-9-18/h10H,4-9H2,1-3H3,(H,17,19)
InChIKeyCNAHSBJGXGVXSK-UHFFFAOYSA-N
MW308.25 g/mol
LogP3.57
Rot. Bonds1

About 1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea

1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea (PubChem CID 71947269) has the molecular formula C13H23Cl2N3O and a molecular weight of 308.25 g/mol. Its IUPAC name is 1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea.

Molecular Properties

Compound Name1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea
PubChem CID71947269
Molecular FormulaC13H23Cl2N3O
Molecular Weight308.25 g/mol
Exact Mass307.12
IUPAC Name1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N=C(C(Cl)Cl)N1CCCCCC1
InChIInChI=1S/C13H23Cl2N3O/c1-13(2,3)17-12(19)16-11(10(14)15)18-8-6-4-5-7-9-18/h10H,4-9H2,1-3H3,(H,17,19)
InChIKeyCNAHSBJGXGVXSK-UHFFFAOYSA-N
XLogP3.57
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 75421284
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CID 108958414
1-tert-butyl-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 119116133
2-[[amino(piperidin-1-yl)methylidene]amino]-N-tert-butylacetamide
CID 111034623
N-tert-butylpyrrolidine-1-carbothioamide
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tert-butylcarbamic acid;1-methylpiperidine
CID 175506910
pyrrolidin-1-yl N-tert-butylcarbamate
CID 23289140
(3E)-1-tert-butyl-3-(tert-butylcarbamoylimino)urea
CID 15192420
4-(azepane-1-carbonyl)-N-tert-butylbenzamide
CID 48845413
N-[3-(tert-butylamino)-3-oxopropyl]piperidine-1-carboxamide
CID 115609267
1-tert-butyl-3-(3-oxo-3-piperidin-1-ylpropyl)urea
CID 115692831
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-tert-butylacetamide
CID 78808255

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea?
The IUPAC name of 1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea (CID 71947269) is 1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea.
What is the SMILES notation for 1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea?
The canonical SMILES for 1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea is CC(C)(C)NC(=O)N=C(C(Cl)Cl)N1CCCCCC1.
What is the InChIKey of 1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea?
The InChIKey is CNAHSBJGXGVXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23Cl2N3O/c1-13(2,3)17-12(19)16-11(10(14)15)18-8-6-4-5-7-9-18/h10H,4-9H2,1-3H3,(H,17,19).
What are the key properties of 1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea?
1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea has a molecular weight of 308.25 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea is sourced from PubChem (CID 71947269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).