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

C27H28N2O2 — CID 89190387

IUPACphenyl N-[(2Z)-2-[3-(dimethylamino)propylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]carbamate
SMILESCN(C)CC/C=C1/c2ccccc2CCc2ccc(NC(=O)Oc3ccccc3)cc21
InChIInChI=1S/C27H28N2O2/c1-29(2)18-8-13-25-24-12-7-6-9-20(24)14-15-21-16-17-22(19-26(21)25)28-27(30)31-23-10-4-3-5-11-23/h3-7,9-13,16-17,19H,8,14-15,18H2,1-2H3,(H,28,30)/b25-13-
InChIKeyJHFUMZHXCSBYJK-MXAYSNPKSA-N
MW412.53 g/mol
LogP5.78
Rot. Bonds5

About 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

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 (PubChem CID 89190387) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namephenyl N-[(2Z)-2-[3-(dimethylamino)propylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]carbamate
PubChem CID89190387
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Namephenyl N-[(2Z)-2-[3-(dimethylamino)propylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]carbamate
SMILESCN(C)CC/C=C1/c2ccccc2CCc2ccc(NC(=O)Oc3ccccc3)cc21
InChIInChI=1S/C27H28N2O2/c1-29(2)18-8-13-25-24-12-7-6-9-20(24)14-15-21-16-17-22(19-26(21)25)28-27(30)31-23-10-4-3-5-11-23/h3-7,9-13,16-17,19H,8,14-15,18H2,1-2H3,(H,28,30)/b25-13-
InChIKeyJHFUMZHXCSBYJK-MXAYSNPKSA-N
XLogP5.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;sulfuryl dichloride
CID 19964142
2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid
CID 67166209
3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea
CID 3779819
(3Z)-3-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 146488072
2-[(2E)-2-[3-(dimethylamino)propylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetic acid;hydrochloride
CID 67167676
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine)
CID 76965204
3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 68963830
[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
[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
N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]nitrous amide
CID 165459181
3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea
CID 5147018

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CC/C=C1/c2ccccc2CCc2ccc(NC(=O)Oc3ccccc3)cc21.
What is the InChIKey of 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?
The InChIKey is JHFUMZHXCSBYJK-MXAYSNPKSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-29(2)18-8-13-25-24-12-7-6-9-20(24)14-15-21-16-17-22(19-26(21)25)28-27(30)31-23-10-4-3-5-11-23/h3-7,9-13,16-17,19H,8,14-15,18H2,1-2H3,(H,28,30)/b25-13-.
What are the key properties of 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?
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 has a molecular weight of 412.53 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89190387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).