tert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate

C20H34N4O3 — CID 111886769

IUPACtert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1cccc(OC(C)C)c1
InChIInChI=1S/C20H34N4O3/c1-15(2)26-17-10-7-9-16(13-17)14-24-18(21-6)22-11-8-12-23-19(25)27-20(3,4)5/h7,9-10,13,15H,8,11-12,14H2,1-6H3,(H,23,25)(H2,21,22,24)
InChIKeyNBDHGWRMECPUOI-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.05
Rot. Bonds8

About tert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111886769) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111886769
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1cccc(OC(C)C)c1
InChIInChI=1S/C20H34N4O3/c1-15(2)26-17-10-7-9-16(13-17)14-24-18(21-6)22-11-8-12-23-19(25)27-20(3,4)5/h7,9-10,13,15H,8,11-12,14H2,1-6H3,(H,23,25)(H2,21,22,24)
InChIKeyNBDHGWRMECPUOI-UHFFFAOYSA-N
XLogP3.05
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
2-methyl-1-pentyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111128890
tert-butyl N-[2-[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884777
tert-butyl N-[2-[[N-[(3-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883466
tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111877636
tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886979
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111396322
tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886873
tert-butyl N-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111134350
tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883934
2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111360583
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111653371

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate (CID 111886769) is tert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1cccc(OC(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is NBDHGWRMECPUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-15(2)26-17-10-7-9-16(13-17)14-24-18(21-6)22-11-8-12-23-19(25)27-20(3,4)5/h7,9-10,13,15H,8,11-12,14H2,1-6H3,(H,23,25)(H2,21,22,24).
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 378.52 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).