tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate

C20H34N4O3 — CID 111828299

IUPACtert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
SMILESC/N=C(/NCc1ccc(OC)cc1)NCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H34N4O3/c1-14(2)17(24-19(25)27-20(3,4)5)13-23-18(21-6)22-12-15-8-10-16(26-7)11-9-15/h8-11,14,17H,12-13H2,1-7H3,(H,24,25)(H2,21,22,23)
InChIKeyAPGOJLGLNDKNGM-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.91
Rot. Bonds7

About tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate

tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate (PubChem CID 111828299) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
PubChem CID111828299
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nametert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
SMILESC/N=C(/NCc1ccc(OC)cc1)NCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H34N4O3/c1-14(2)17(24-19(25)27-20(3,4)5)13-23-18(21-6)22-12-15-8-10-16(26-7)11-9-15/h8-11,14,17H,12-13H2,1-7H3,(H,24,25)(H2,21,22,23)
InChIKeyAPGOJLGLNDKNGM-UHFFFAOYSA-N
XLogP2.91
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.91
H-Bond Donors ≤ 53
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-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111828298
tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111762106
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111710367
tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide
CID 111828988
tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
CID 111826290
tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate
CID 10544071
N-butan-2-yl-4-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111183764
tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 95770355
tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885257
tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 87243674
tert-butyl N-[1-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111826573

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate (CID 111828299) is tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate is C/N=C(/NCc1ccc(OC)cc1)NCC(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate?
The InChIKey is APGOJLGLNDKNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-14(2)17(24-19(25)27-20(3,4)5)13-23-18(21-6)22-12-15-8-10-16(26-7)11-9-15/h8-11,14,17H,12-13H2,1-7H3,(H,24,25)(H2,21,22,23).
What are the key properties of tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate?
tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate has a molecular weight of 378.52 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 111828299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).