N-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline

C25H26N2O3 — CID 177421690

IUPACN-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline
SMILESC=C[C@@H](Cn1c2ccc(OC)cc2c2cc(OC)ccc21)Nc1ccc(OC)cc1
InChIInChI=1S/C25H26N2O3/c1-5-17(26-18-6-8-19(28-2)9-7-18)16-27-24-12-10-20(29-3)14-22(24)23-15-21(30-4)11-13-25(23)27/h5-15,17,26H,1,16H2,2-4H3/t17-/m0/s1
InChIKeyVCZUERREAACISB-KRWDZBQOSA-N
MW402.49 g/mol
LogP5.49
Rot. Bonds8

About N-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline

N-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline (PubChem CID 177421690) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is N-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline
PubChem CID177421690
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC NameN-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline
SMILESC=C[C@@H](Cn1c2ccc(OC)cc2c2cc(OC)ccc21)Nc1ccc(OC)cc1
InChIInChI=1S/C25H26N2O3/c1-5-17(26-18-6-8-19(28-2)9-7-18)16-27-24-12-10-20(29-3)14-22(24)23-15-21(30-4)11-13-25(23)27/h5-15,17,26H,1,16H2,2-4H3/t17-/m0/s1
InChIKeyVCZUERREAACISB-KRWDZBQOSA-N
XLogP5.49
TPSA44.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline?
The IUPAC name of N-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline (CID 177421690) is N-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline.
What is the SMILES notation for N-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline?
The canonical SMILES for N-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline is C=C[C@@H](Cn1c2ccc(OC)cc2c2cc(OC)ccc21)Nc1ccc(OC)cc1.
What is the InChIKey of N-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline?
The InChIKey is VCZUERREAACISB-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-5-17(26-18-6-8-19(28-2)9-7-18)16-27-24-12-10-20(29-3)14-22(24)23-15-21(30-4)11-13-25(23)27/h5-15,17,26H,1,16H2,2-4H3/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline?
N-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline has a molecular weight of 402.49 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,6-dimethoxycarbazol-9-yl)but-3-en-2-yl]-4-methoxyaniline is sourced from PubChem (CID 177421690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).