tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

C20H30N4O3 — CID 109467006

IUPACtert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCC1CCOc2ccccc21)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30N4O3/c1-20(2,3)27-19(25)24-12-15(13-24)23-18(21-4)22-11-14-9-10-26-17-8-6-5-7-16(14)17/h5-8,14-15H,9-13H2,1-4H3,(H2,21,22,23)
InChIKeyHWGWSXYPWKBMSI-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109467006) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109467006
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Nametert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCC1CCOc2ccccc21)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30N4O3/c1-20(2,3)27-19(25)24-12-15(13-24)23-18(21-4)22-11-14-9-10-26-17-8-6-5-7-16(14)17/h5-8,14-15H,9-13H2,1-4H3,(H2,21,22,23)
InChIKeyHWGWSXYPWKBMSI-UHFFFAOYSA-N
XLogP2.34
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.34
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'}

Analyze tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate 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

1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119156263
tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465666
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472093
tert-butyl 3-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466088
tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465358
tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466233
tert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465939
tert-butyl 3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467290
tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465442
tert-butyl 3-[[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465686
tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465730
tert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (CID 109467006) is tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCC1CCOc2ccccc21)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is HWGWSXYPWKBMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-20(2,3)27-19(25)24-12-15(13-24)23-18(21-4)22-11-14-9-10-26-17-8-6-5-7-16(14)17/h5-8,14-15H,9-13H2,1-4H3,(H2,21,22,23).
What are the key properties of tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 374.49 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109467006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).