tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate

C24H40N4O3 — CID 109382368

IUPACtert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate
SMILESC/N=C(/NCC(NC(=O)OC(C)(C)C)c1ccc(C(C)C)cc1)N(C)CC1CCOC1
InChIInChI=1S/C24H40N4O3/c1-17(2)19-8-10-20(11-9-19)21(27-23(29)31-24(3,4)5)14-26-22(25-6)28(7)15-18-12-13-30-16-18/h8-11,17-18,21H,12-16H2,1-7H3,(H,25,26)(H,27,29)
InChIKeyLNANLLDOUDFJHU-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.92
Rot. Bonds7

About tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate

tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate (PubChem CID 109382368) has the molecular formula C24H40N4O3 and a molecular weight of 432.61 g/mol. Its IUPAC name is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate
PubChem CID109382368
Molecular FormulaC24H40N4O3
Molecular Weight432.61 g/mol
Exact Mass432.31
IUPAC Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate
SMILESC/N=C(/NCC(NC(=O)OC(C)(C)C)c1ccc(C(C)C)cc1)N(C)CC1CCOC1
InChIInChI=1S/C24H40N4O3/c1-17(2)19-8-10-20(11-9-19)21(27-23(29)31-24(3,4)5)14-26-22(25-6)28(7)15-18-12-13-30-16-18/h8-11,17-18,21H,12-16H2,1-7H3,(H,25,26)(H,27,29)
InChIKeyLNANLLDOUDFJHU-UHFFFAOYSA-N
XLogP3.92
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.92
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate (CID 109382368) is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate is C/N=C(/NCC(NC(=O)OC(C)(C)C)c1ccc(C(C)C)cc1)N(C)CC1CCOC1.
What is the InChIKey of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate?
The InChIKey is LNANLLDOUDFJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O3/c1-17(2)19-8-10-20(11-9-19)21(27-23(29)31-24(3,4)5)14-26-22(25-6)28(7)15-18-12-13-30-16-18/h8-11,17-18,21H,12-16H2,1-7H3,(H,25,26)(H,27,29).
What are the key properties of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate?
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate has a molecular weight of 432.61 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate is sourced from PubChem (CID 109382368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).