tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide

C17H27Cl2IN4O2 — CID 111044747

IUPACtert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
SMILESCC(N/C(N)=N/CCCNC(=O)OC(C)(C)C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C17H26Cl2N4O2.HI/c1-11(13-7-6-12(18)10-14(13)19)23-15(20)21-8-5-9-22-16(24)25-17(2,3)4;/h6-7,10-11H,5,8-9H2,1-4H3,(H,22,24)(H3,20,21,23);1H
InChIKeyFLUUGBCMSUMGGS-UHFFFAOYSA-N
MW517.24 g/mol
LogP4.49
Rot. Bonds6

About tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 111044747) has the molecular formula C17H27Cl2IN4O2 and a molecular weight of 517.24 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID111044747
Molecular FormulaC17H27Cl2IN4O2
Molecular Weight517.24 g/mol
Exact Mass516.06
IUPAC Nametert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
SMILESCC(N/C(N)=N/CCCNC(=O)OC(C)(C)C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C17H26Cl2N4O2.HI/c1-11(13-7-6-12(18)10-14(13)19)23-15(20)21-8-5-9-22-16(24)25-17(2,3)4;/h6-7,10-11H,5,8-9H2,1-4H3,(H,22,24)(H3,20,21,23);1H
InChIKeyFLUUGBCMSUMGGS-UHFFFAOYSA-N
XLogP4.49
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.24
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]butyl]carbamate;hydroiodide
CID 110027016
tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate
CID 111804944
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111072627
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide
CID 138997614
1-[1-(2,4-dichlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059818
2-[3-(cyclopropylmethoxy)propyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111035285
N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055650
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide
CID 111066175
tert-butyl N-[1-(2,4-dichlorophenyl)ethylamino]carbamate
CID 107237339

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide (CID 111044747) is tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide is CC(N/C(N)=N/CCCNC(=O)OC(C)(C)C)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is FLUUGBCMSUMGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N4O2.HI/c1-11(13-7-6-12(18)10-14(13)19)23-15(20)21-8-5-9-22-16(24)25-17(2,3)4;/h6-7,10-11H,5,8-9H2,1-4H3,(H,22,24)(H3,20,21,23);1H.
What are the key properties of tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 517.24 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111044747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).