tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate

C18H29ClN4O3 — CID 111808804

IUPACtert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
SMILESCOc1ccc(N/C(N)=N/CC(C)CN(C)C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C18H29ClN4O3/c1-12(11-23(5)17(24)26-18(2,3)4)10-21-16(20)22-13-7-8-15(25-6)14(19)9-13/h7-9,12H,10-11H2,1-6H3,(H3,20,21,22)
InChIKeyBLKSALHVEAVYIP-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.58
Rot. Bonds6

About tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate

tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate (PubChem CID 111808804) has the molecular formula C18H29ClN4O3 and a molecular weight of 384.91 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
PubChem CID111808804
Molecular FormulaC18H29ClN4O3
Molecular Weight384.91 g/mol
Exact Mass384.19
IUPAC Nametert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
SMILESCOc1ccc(N/C(N)=N/CC(C)CN(C)C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C18H29ClN4O3/c1-12(11-23(5)17(24)26-18(2,3)4)10-21-16(20)22-13-7-8-15(25-6)14(19)9-13/h7-9,12H,10-11H2,1-6H3,(H3,20,21,22)
InChIKeyBLKSALHVEAVYIP-UHFFFAOYSA-N
XLogP3.58
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111808773
tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide
CID 111804941
tert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111808767
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine
CID 111070666
1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111822869
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
3-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111819592
tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063045
tert-butyl N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-N-ethylcarbamate
CID 164573575
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate (CID 111808804) is tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate is COc1ccc(N/C(N)=N/CC(C)CN(C)C(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is BLKSALHVEAVYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O3/c1-12(11-23(5)17(24)26-18(2,3)4)10-21-16(20)22-13-7-8-15(25-6)14(19)9-13/h7-9,12H,10-11H2,1-6H3,(H3,20,21,22).
What are the key properties of tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 384.91 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 111808804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).