tert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate

C15H23Cl2N5O2 — CID 155067163

IUPACtert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate
SMILES[H]/N=C(\Cl)c1ncn(CCCCNC(=O)OC(C)(C)C)c1NC(=C)Cl
InChIInChI=1S/C15H23Cl2N5O2/c1-10(16)21-13-11(12(17)18)20-9-22(13)8-6-5-7-19-14(23)24-15(2,3)4/h9,18,21H,1,5-8H2,2-4H3,(H,19,23)/b18-12-
InChIKeyDNLGOKVMPMZJDE-PDGQHHTCSA-N
MW376.29 g/mol
LogP3.87
Rot. Bonds8

About tert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate

tert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate (PubChem CID 155067163) has the molecular formula C15H23Cl2N5O2 and a molecular weight of 376.29 g/mol. Its IUPAC name is tert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate
PubChem CID155067163
Molecular FormulaC15H23Cl2N5O2
Molecular Weight376.29 g/mol
Exact Mass375.12
IUPAC Nametert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate
SMILES[H]/N=C(\Cl)c1ncn(CCCCNC(=O)OC(C)(C)C)c1NC(=C)Cl
InChIInChI=1S/C15H23Cl2N5O2/c1-10(16)21-13-11(12(17)18)20-9-22(13)8-6-5-7-19-14(23)24-15(2,3)4/h9,18,21H,1,5-8H2,2-4H3,(H,19,23)/b18-12-
InChIKeyDNLGOKVMPMZJDE-PDGQHHTCSA-N
XLogP3.87
TPSA92.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate
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acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate
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tert-butyl N-(4-iminopentyl)carbamate
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4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tripyridin-2-ylphosphanium
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tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
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1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
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CID 154687839
CID 154687839
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate (CID 155067163) is tert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate is [H]/N=C(\Cl)c1ncn(CCCCNC(=O)OC(C)(C)C)c1NC(=C)Cl.
What is the InChIKey of tert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate?
The InChIKey is DNLGOKVMPMZJDE-PDGQHHTCSA-N. The full InChI is InChI=1S/C15H23Cl2N5O2/c1-10(16)21-13-11(12(17)18)20-9-22(13)8-6-5-7-19-14(23)24-15(2,3)4/h9,18,21H,1,5-8H2,2-4H3,(H,19,23)/b18-12-.
What are the key properties of tert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate?
tert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate has a molecular weight of 376.29 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate is sourced from PubChem (CID 155067163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).