tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C18H29BrN4O4 — CID 111883831

IUPACtert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C18H29BrN4O4/c1-18(2,3)27-17(24)22-8-7-21-16(20-4)23-11-12-9-14(25-5)15(26-6)10-13(12)19/h9-10H,7-8,11H2,1-6H3,(H,22,24)(H2,20,21,23)
InChIKeyNDYWOOIQMYOWSD-UHFFFAOYSA-N
MW445.36 g/mol
LogP2.66
Rot. Bonds7

About tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111883831) has the molecular formula C18H29BrN4O4 and a molecular weight of 445.36 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111883831
Molecular FormulaC18H29BrN4O4
Molecular Weight445.36 g/mol
Exact Mass444.14
IUPAC Nametert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C18H29BrN4O4/c1-18(2,3)27-17(24)22-8-7-21-16(20-4)23-11-12-9-14(25-5)15(26-6)10-13(12)19/h9-10H,7-8,11H2,1-6H3,(H,22,24)(H2,20,21,23)
InChIKeyNDYWOOIQMYOWSD-UHFFFAOYSA-N
XLogP2.66
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

tert-butyl N-[2-[[N-[(3-bromo-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885263
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine
CID 111225525
tert-butyl N-[3-[[N-[(3-bromo-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887304
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709493
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416815
tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883485
tert-butyl N-[2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885339
[4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate
CID 56640944
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002363
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899842
tert-butyl N-[2-[[N-[(3-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883466
tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885257

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111883831) is tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1cc(OC)c(OC)cc1Br.
What is the InChIKey of tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is NDYWOOIQMYOWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O4/c1-18(2,3)27-17(24)22-8-7-21-16(20-4)23-11-12-9-14(25-5)15(26-6)10-13(12)19/h9-10H,7-8,11H2,1-6H3,(H,22,24)(H2,20,21,23).
What are the key properties of tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 445.36 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111883831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).