N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide

C23H35N5O4 — CID 111863239

IUPACN-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide
SMILESCC(C)(C)NC(=O)C/N=C(\NCCC(=O)N1CCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H35N5O4/c1-23(2,3)27-20(29)16-25-22(24-10-9-21(30)28-11-4-5-12-28)26-17-7-8-18-19(15-17)32-14-6-13-31-18/h7-8,15H,4-6,9-14,16H2,1-3H3,(H,27,29)(H2,24,25,26)
InChIKeyMVQKLUVQBSSOLK-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.13
Rot. Bonds6

About N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide

N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide (PubChem CID 111863239) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide
PubChem CID111863239
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC NameN-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide
SMILESCC(C)(C)NC(=O)C/N=C(\NCCC(=O)N1CCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H35N5O4/c1-23(2,3)27-20(29)16-25-22(24-10-9-21(30)28-11-4-5-12-28)26-17-7-8-18-19(15-17)32-14-6-13-31-18/h7-8,15H,4-6,9-14,16H2,1-3H3,(H,27,29)(H2,24,25,26)
InChIKeyMVQKLUVQBSSOLK-UHFFFAOYSA-N
XLogP2.13
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.13
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

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)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111866949
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111494285
4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111866841
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-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide
CID 111866664
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111862722
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide
CID 111867082
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
N-tert-butyl-2-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide
CID 111366235
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013384

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide?
The IUPAC name of 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) is N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide is CC(C)(C)NC(=O)C/N=C(\NCCC(=O)N1CCCC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide?
The InChIKey is MVQKLUVQBSSOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-23(2,3)27-20(29)16-25-22(24-10-9-21(30)28-11-4-5-12-28)26-17-7-8-18-19(15-17)32-14-6-13-31-18/h7-8,15H,4-6,9-14,16H2,1-3H3,(H,27,29)(H2,24,25,26).
What are the key properties of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide?
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide has a molecular weight of 445.56 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide is sourced from PubChem (CID 111863239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).