tert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate

C23H34N4O3 — CID 126512860

IUPACtert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate
SMILESC=N/C(=N\C=C(/C)c1cccc(CNC(=O)OC(C)(C)C)c1)N1CCC(COC)C1
InChIInChI=1S/C23H34N4O3/c1-17(13-25-21(24-5)27-11-10-19(15-27)16-29-6)20-9-7-8-18(12-20)14-26-22(28)30-23(2,3)4/h7-9,12-13,19H,5,10-11,14-16H2,1-4,6H3,(H,26,28)/b17-13+,25-21+
InChIKeyLLVFTOKWGHTKBU-QVMAGNROSA-N
MW414.55 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate (PubChem CID 126512860) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is tert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate
PubChem CID126512860
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Nametert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate
SMILESC=N/C(=N\C=C(/C)c1cccc(CNC(=O)OC(C)(C)C)c1)N1CCC(COC)C1
InChIInChI=1S/C23H34N4O3/c1-17(13-25-21(24-5)27-11-10-19(15-27)16-29-6)20-9-7-8-18(12-20)14-26-22(28)30-23(2,3)4/h7-9,12-13,19H,5,10-11,14-16H2,1-4,6H3,(H,26,28)/b17-13+,25-21+
InChIKeyLLVFTOKWGHTKBU-QVMAGNROSA-N
XLogP4.10
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl-methyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonyl-(5-pyrrolidin-1-ylpentyl)amino]methylidene]azanium
CID 22500519
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
CID 109382367
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate
CID 109382368
tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
CID 109382667
tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate
CID 109382668
3-[[3-(Diethylaminomethyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384038
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
CID 109384536
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate
CID 109384537
tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide
CID 109385150
tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate
CID 109385151
3-[[3-[[Ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386077
tert-butyl N-[[4-[[[ethylamino-[(1-ethylpyrrolidin-3-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]-N-methylcarbamate
CID 109793510

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate (CID 126512860) is tert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate is C=N/C(=N\C=C(/C)c1cccc(CNC(=O)OC(C)(C)C)c1)N1CCC(COC)C1.
What is the InChIKey of tert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate?
The InChIKey is LLVFTOKWGHTKBU-QVMAGNROSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-17(13-25-21(24-5)27-11-10-19(15-27)16-29-6)20-9-7-8-18(12-20)14-26-22(28)30-23(2,3)4/h7-9,12-13,19H,5,10-11,14-16H2,1-4,6H3,(H,26,28)/b17-13+,25-21+.
What are the key properties of tert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate has a molecular weight of 414.55 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 126512860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).