[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate

C30H34N2O2 — CID 25175645

IUPAC[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate
SMILESC[C@@H](c1cccc(OC(=O)N(C)CCC=C2c3ccccc3CCc3ccccc32)c1)N(C)C
InChIInChI=1S/C30H34N2O2/c1-22(31(2)3)25-13-9-14-26(21-25)34-30(33)32(4)20-10-17-29-27-15-7-5-11-23(27)18-19-24-12-6-8-16-28(24)29/h5-9,11-17,21-22H,10,18-20H2,1-4H3/t22-/m0/s1
InChIKeyWXBCOYPTXFHIBB-QFIPXVFZSA-N
MW454.61 g/mol
LogP6.36
Rot. Bonds6

About [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate

[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate (PubChem CID 25175645) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate.

Molecular Properties

Compound Name[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate
PubChem CID25175645
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate
SMILESC[C@@H](c1cccc(OC(=O)N(C)CCC=C2c3ccccc3CCc3ccccc32)c1)N(C)C
InChIInChI=1S/C30H34N2O2/c1-22(31(2)3)25-13-9-14-26(21-25)34-30(33)32(4)20-10-17-29-27-15-7-5-11-23(27)18-19-24-12-6-8-16-28(24)29/h5-9,11-17,21-22H,10,18-20H2,1-4H3/t22-/m0/s1
InChIKeyWXBCOYPTXFHIBB-QFIPXVFZSA-N
XLogP6.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate with MolForge

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Related Compounds

[4-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate
CID 24877965
[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate;hydron
CID 23160019
2,2,2-trifluoro-N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]acetamide
CID 550548
2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 14254240
[3-[1-(dimethylamino)ethyl]phenyl] N,N-diethylcarbamate;hydrochloride
CID 117069146
[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 10777494
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate
CID 143747647
[3-[(1R)-1-(dimethylamino)ethyl]phenyl] acetate
CID 59825274
[3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride
CID 171391643
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate
CID 169437716
phenyl N-[(2Z)-2-[3-(dimethylamino)propylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]carbamate
CID 89190387
[3-[1-(dimethylamino)ethyl]phenyl] N-(1-cyclohexylpropan-2-yl)-N-methylcarbamate
CID 74428300

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate?
The IUPAC name of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate (CID 25175645) is [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate.
What is the SMILES notation for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate?
The canonical SMILES for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate is C[C@@H](c1cccc(OC(=O)N(C)CCC=C2c3ccccc3CCc3ccccc32)c1)N(C)C.
What is the InChIKey of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate?
The InChIKey is WXBCOYPTXFHIBB-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-22(31(2)3)25-13-9-14-26(21-25)34-30(33)32(4)20-10-17-29-27-15-7-5-11-23(27)18-19-24-12-6-8-16-28(24)29/h5-9,11-17,21-22H,10,18-20H2,1-4H3/t22-/m0/s1.
What are the key properties of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate?
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate has a molecular weight of 454.61 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate is sourced from PubChem (CID 25175645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).