tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate

C22H36N4O4 — CID 22981354

IUPACtert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate
SMILESCC/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(C(C)(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H36N4O4/c1-10-23-17(25-18(27)29-20(2,3)4)24-16-13-11-12-15(14-16)22(8,9)26-19(28)30-21(5,6)7/h11-14H,10H2,1-9H3,(H,26,28)(H2,23,24,25,27)
InChIKeyDBGVKMAUQCQLHI-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.76
Rot. Bonds4

About tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate

tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate (PubChem CID 22981354) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate
PubChem CID22981354
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Nametert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate
SMILESCC/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(C(C)(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H36N4O4/c1-10-23-17(25-18(27)29-20(2,3)4)24-16-13-11-12-15(14-16)22(8,9)26-19(28)30-21(5,6)7/h11-14H,10H2,1-9H3,(H,26,28)(H2,23,24,25,27)
InChIKeyDBGVKMAUQCQLHI-UHFFFAOYSA-N
XLogP4.76
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid
CID 18621818
tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate
CID 140982009
2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid
CID 18621841
tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22981272
tert-butyl N-[2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]anilino]-2-oxoethyl]carbamate
CID 67453314
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid
CID 18622060
tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111757923
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
CID 158977134
tert-butyl N-[2-(3,5-difluorophenyl)propan-2-yl]carbamate
CID 118336731

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate (CID 22981354) is tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate is CC/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(C(C)(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate?
The InChIKey is DBGVKMAUQCQLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-10-23-17(25-18(27)29-20(2,3)4)24-16-13-11-12-15(14-16)22(8,9)26-19(28)30-21(5,6)7/h11-14H,10H2,1-9H3,(H,26,28)(H2,23,24,25,27).
What are the key properties of tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate has a molecular weight of 420.55 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate is sourced from PubChem (CID 22981354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).