tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide

C22H35IN4O2 — CID 111771179

IUPACtert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C(=O)OC(C)(C)C)C2CC2)c(C)c1)NC1CC1.I
InChIInChI=1S/C22H34N4O2.HI/c1-6-23-20(25-17-8-9-17)24-14-16-7-12-19(15(2)13-16)26(18-10-11-18)21(27)28-22(3,4)5;/h7,12-13,17-18H,6,8-11,14H2,1-5H3,(H2,23,24,25);1H
InChIKeyFGTQYHDWRQXSHZ-UHFFFAOYSA-N
MW514.45 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide

tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide (PubChem CID 111771179) has the molecular formula C22H35IN4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide
PubChem CID111771179
Molecular FormulaC22H35IN4O2
Molecular Weight514.45 g/mol
Exact Mass514.18
IUPAC Nametert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C(=O)OC(C)(C)C)C2CC2)c(C)c1)NC1CC1.I
InChIInChI=1S/C22H34N4O2.HI/c1-6-23-20(25-17-8-9-17)24-14-16-7-12-19(15(2)13-16)26(18-10-11-18)21(27)28-22(3,4)5;/h7,12-13,17-18H,6,8-11,14H2,1-5H3,(H2,23,24,25);1H
InChIKeyFGTQYHDWRQXSHZ-UHFFFAOYSA-N
XLogP4.73
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide
CID 111818455
tert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
CID 111456531
tert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
CID 111818436
tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
CID 111818442
tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
CID 110988263
tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide
CID 111456538
1-cyclopentyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110991558
1-cyclopropyl-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
CID 110988238
2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110989487
1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 110988963
1-cyclopropyl-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110987779
2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide (CID 111771179) is tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccc(N(C(=O)OC(C)(C)C)C2CC2)c(C)c1)NC1CC1.I.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide?
The InChIKey is FGTQYHDWRQXSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.HI/c1-6-23-20(25-17-8-9-17)24-14-16-7-12-19(15(2)13-16)26(18-10-11-18)21(27)28-22(3,4)5;/h7,12-13,17-18H,6,8-11,14H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide?
tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide is sourced from PubChem (CID 111771179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).