N,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine

C26H29N3O3 — CID 174914321

IUPACN,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine
SMILESCOc1cc(-c2c[nH]c(-c3cccc(N(C)C)c3)c2)cc(OC)c1OC.c1ccncc1
InChIInChI=1S/C21H24N2O3.C5H5N/c1-23(2)17-8-6-7-14(9-17)18-10-16(13-22-18)15-11-19(24-3)21(26-5)20(12-15)25-4;1-2-4-6-5-3-1/h6-13,22H,1-5H3;1-5H
InChIKeyRXVRGNQLPKXBSP-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.52
Rot. Bonds6

About N,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine

N,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine (PubChem CID 174914321) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine
PubChem CID174914321
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC NameN,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine
SMILESCOc1cc(-c2c[nH]c(-c3cccc(N(C)C)c3)c2)cc(OC)c1OC.c1ccncc1
InChIInChI=1S/C21H24N2O3.C5H5N/c1-23(2)17-8-6-7-14(9-17)18-10-16(13-22-18)15-11-19(24-3)21(26-5)20(12-15)25-4;1-2-4-6-5-3-1/h6-13,22H,1-5H3;1-5H
InChIKeyRXVRGNQLPKXBSP-UHFFFAOYSA-N
XLogP5.52
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine?
The IUPAC name of N,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine (CID 174914321) is N,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine.
What is the SMILES notation for N,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine?
The canonical SMILES for N,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine is COc1cc(-c2c[nH]c(-c3cccc(N(C)C)c3)c2)cc(OC)c1OC.c1ccncc1.
What is the InChIKey of N,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine?
The InChIKey is RXVRGNQLPKXBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3.C5H5N/c1-23(2)17-8-6-7-14(9-17)18-10-16(13-22-18)15-11-19(24-3)21(26-5)20(12-15)25-4;1-2-4-6-5-3-1/h6-13,22H,1-5H3;1-5H.
What are the key properties of N,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine?
N,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine has a molecular weight of 431.54 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]aniline;pyridine is sourced from PubChem (CID 174914321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).