tert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate

C27H38N4O4 — CID 11799009

IUPACtert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate
SMILESCOc1cccc(/C=N/CCN(CC/N=C/c2cccc(OC)c2)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H38N4O4/c1-27(2,3)35-26(32)30-14-17-31(15-12-28-20-22-8-6-10-24(18-22)33-4)16-13-29-21-23-9-7-11-25(19-23)34-5/h6-11,18-21H,12-17H2,1-5H3,(H,30,32)/b28-20+,29-21+
InChIKeyRRBIOSSIASAUQK-IABPKXMJSA-N
MW482.63 g/mol
LogP4.07
Rot. Bonds13

About tert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate

tert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate (PubChem CID 11799009) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is tert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate
PubChem CID11799009
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Nametert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate
SMILESCOc1cccc(/C=N/CCN(CC/N=C/c2cccc(OC)c2)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H38N4O4/c1-27(2,3)35-26(32)30-14-17-31(15-12-28-20-22-8-6-10-24(18-22)33-4)16-13-29-21-23-9-7-11-25(19-23)34-5/h6-11,18-21H,12-17H2,1-5H3,(H,30,32)/b28-20+,29-21+
InChIKeyRRBIOSSIASAUQK-IABPKXMJSA-N
XLogP4.07
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate (CID 11799009) is tert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate is COc1cccc(/C=N/CCN(CC/N=C/c2cccc(OC)c2)CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate?
The InChIKey is RRBIOSSIASAUQK-IABPKXMJSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-27(2,3)35-26(32)30-14-17-31(15-12-28-20-22-8-6-10-24(18-22)33-4)16-13-29-21-23-9-7-11-25(19-23)34-5/h6-11,18-21H,12-17H2,1-5H3,(H,30,32)/b28-20+,29-21+.
What are the key properties of tert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate?
tert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate has a molecular weight of 482.63 g/mol, XLogP of 4.07, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 11799009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).