2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate

C27H40N4O4 — CID 3084557

IUPAC2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCCN(CC)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CC)CC)cc2)cc1
InChIInChI=1S/C27H40N4O4/c1-5-30(6-2)17-19-34-26(32)28-24-13-9-22(10-14-24)21-23-11-15-25(16-12-23)29-27(33)35-20-18-31(7-3)8-4/h9-16H,5-8,17-21H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyMYMGSAARWXWCAZ-UHFFFAOYSA-N
MW484.64 g/mol
LogP5.06
Rot. Bonds14

About 2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate

2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 3084557) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
PubChem CID3084557
Molecular FormulaC27H40N4O4
Molecular Weight484.64 g/mol
Exact Mass484.30
IUPAC Name2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCCN(CC)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CC)CC)cc2)cc1
InChIInChI=1S/C27H40N4O4/c1-5-30(6-2)17-19-34-26(32)28-24-13-9-22(10-14-24)21-23-11-15-25(16-12-23)29-27(33)35-20-18-31(7-3)8-4/h9-16H,5-8,17-21H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyMYMGSAARWXWCAZ-UHFFFAOYSA-N
XLogP5.06
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The IUPAC name of 2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate (CID 3084557) is 2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for 2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate is CCN(CC)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CC)CC)cc2)cc1.
What is the InChIKey of 2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The InChIKey is MYMGSAARWXWCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-5-30(6-2)17-19-34-26(32)28-24-13-9-22(10-14-24)21-23-11-15-25(16-12-23)29-27(33)35-20-18-31(7-3)8-4/h9-16H,5-8,17-21H2,1-4H3,(H,28,32)(H,29,33).
What are the key properties of 2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 484.64 g/mol, XLogP of 5.06, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl N-[4-[[4-[2-(diethylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 3084557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).