tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate

C25H35N3O4 — CID 68693661

IUPACtert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate
SMILESCN(C)c1ccc(CNCCCN(Cc2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H35N3O4/c1-25(2,3)32-24(29)28(17-20-9-12-22-23(15-20)31-18-30-22)14-6-13-26-16-19-7-10-21(11-8-19)27(4)5/h7-12,15,26H,6,13-14,16-18H2,1-5H3
InChIKeyQAXUZXPHDIVWNT-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.40
Rot. Bonds9

About tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate

tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate (PubChem CID 68693661) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate
PubChem CID68693661
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nametert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate
SMILESCN(C)c1ccc(CNCCCN(Cc2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H35N3O4/c1-25(2,3)32-24(29)28(17-20-9-12-22-23(15-20)31-18-30-22)14-6-13-26-16-19-7-10-21(11-8-19)27(4)5/h7-12,15,26H,6,13-14,16-18H2,1-5H3
InChIKeyQAXUZXPHDIVWNT-UHFFFAOYSA-N
XLogP4.40
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate
CID 46899438
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 68692643
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate
CID 69230263
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
tert-butyl N-ethyl-N-[3-[(4-ethylphenyl)methylamino]propyl]carbamate
CID 107242592
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111843669
4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332851
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 75404810
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate (CID 68693661) is tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate is CN(C)c1ccc(CNCCCN(Cc2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate?
The InChIKey is QAXUZXPHDIVWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-25(2,3)32-24(29)28(17-20-9-12-22-23(15-20)31-18-30-22)14-6-13-26-16-19-7-10-21(11-8-19)27(4)5/h7-12,15,26H,6,13-14,16-18H2,1-5H3.
What are the key properties of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate?
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate has a molecular weight of 441.57 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate is sourced from PubChem (CID 68693661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).