tert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide

C21H35IN4O3 — CID 111101184

IUPACtert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
SMILESCC(C)c1ccc(C(C/N=C(\N)N2CCOCC2)NC(=O)OC(C)(C)C)cc1.I
InChIInChI=1S/C21H34N4O3.HI/c1-15(2)16-6-8-17(9-7-16)18(24-20(26)28-21(3,4)5)14-23-19(22)25-10-12-27-13-11-25;/h6-9,15,18H,10-14H2,1-5H3,(H2,22,23)(H,24,26);1H
InChIKeyPASOAHFONSQQOV-UHFFFAOYSA-N
MW518.44 g/mol
LogP3.64
Rot. Bonds5

About tert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide (PubChem CID 111101184) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
PubChem CID111101184
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC Nametert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
SMILESCC(C)c1ccc(C(C/N=C(\N)N2CCOCC2)NC(=O)OC(C)(C)C)cc1.I
InChIInChI=1S/C21H34N4O3.HI/c1-15(2)16-6-8-17(9-7-16)18(24-20(26)28-21(3,4)5)14-23-19(22)25-10-12-27-13-11-25;/h6-9,15,18H,10-14H2,1-5H3,(H2,22,23)(H,24,26);1H
InChIKeyPASOAHFONSQQOV-UHFFFAOYSA-N
XLogP3.64
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 53.64
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111465387
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CID 110936843
tert-butyl N-[1,2-bis(4-morpholin-4-ylphenyl)ethyl]carbamate
CID 68753649
N'-[2-(4-propan-2-ylphenoxy)ethyl]morpholine-4-carboximidamide
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(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319
N'-[2-hydroxy-2-(4-methylphenyl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 111067391
N'-(2-methoxy-3,3-dimethylbutyl)morpholine-4-carboximidamide
CID 111757981
tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 22865535
tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate
CID 110031103
tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111812835
N'-[2-(4-bromophenyl)-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide
CID 111070095
tert-butyl N-[(2S)-1-morpholin-4-ylpropan-2-yl]carbamate
CID 58441909

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide (CID 111101184) is tert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide is CC(C)c1ccc(C(C/N=C(\N)N2CCOCC2)NC(=O)OC(C)(C)C)cc1.I.
What is the InChIKey of tert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?
The InChIKey is PASOAHFONSQQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-15(2)16-6-8-17(9-7-16)18(24-20(26)28-21(3,4)5)14-23-19(22)25-10-12-27-13-11-25;/h6-9,15,18H,10-14H2,1-5H3,(H2,22,23)(H,24,26);1H.
What are the key properties of tert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111101184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).