N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide

C21H30N6O3 — CID 111867014

IUPACN-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
SMILESCn1nccc1C/N=C(\NCC(=O)NC(C)(C)C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H30N6O3/c1-21(2,3)26-19(28)14-23-20(22-13-16-8-9-24-27(16)4)25-15-6-7-17-18(12-15)30-11-5-10-29-17/h6-9,12H,5,10-11,13-14H2,1-4H3,(H,26,28)(H2,22,23,25)
InChIKeyWRUDGLWRTKFJPT-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.05
Rot. Bonds5

About N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111867014) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111867014
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC NameN-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
SMILESCn1nccc1C/N=C(\NCC(=O)NC(C)(C)C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H30N6O3/c1-21(2,3)26-19(28)14-23-20(22-13-16-8-9-24-27(16)4)25-15-6-7-17-18(12-15)30-11-5-10-29-17/h6-9,12H,5,10-11,13-14H2,1-4H3,(H,26,28)(H2,22,23,25)
InChIKeyWRUDGLWRTKFJPT-UHFFFAOYSA-N
XLogP2.05
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-tert-butyl-2-[[N'-[(4-chlorophenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111860341
N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111861349
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111872732
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide
CID 111863239
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-methylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111860597
N-tert-butyl-2-[[butylamino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide;hydroiodide
CID 111860512
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111494285
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111866949
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide
CID 111867082
N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43663156
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide
CID 111867018
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111867055

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide (CID 111867014) is N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide is Cn1nccc1C/N=C(\NCC(=O)NC(C)(C)C)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is WRUDGLWRTKFJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-21(2,3)26-19(28)14-23-20(22-13-16-8-9-24-27(16)4)25-15-6-7-17-18(12-15)30-11-5-10-29-17/h6-9,12H,5,10-11,13-14H2,1-4H3,(H,26,28)(H2,22,23,25).
What are the key properties of N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 414.51 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111867014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).