methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate

C27H34N2O2 — CID 42795112

IUPACmethyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN(Cc1cccn1Cc1ccc(C)cc1)C(C)C(C)C
InChIInChI=1S/C27H34N2O2/c1-20(2)22(4)29(18-24-9-6-7-11-26(24)27(30)31-5)19-25-10-8-16-28(25)17-23-14-12-21(3)13-15-23/h6-16,20,22H,17-19H2,1-5H3
InChIKeyNDCUIRQSMFSOPB-UHFFFAOYSA-N
MW418.58 g/mol
LogP5.68
Rot. Bonds9

About methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate

methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate (PubChem CID 42795112) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
PubChem CID42795112
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Namemethyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN(Cc1cccn1Cc1ccc(C)cc1)C(C)C(C)C
InChIInChI=1S/C27H34N2O2/c1-20(2)22(4)29(18-24-9-6-7-11-26(24)27(30)31-5)19-25-10-8-16-28(25)17-23-14-12-21(3)13-15-23/h6-16,20,22H,17-19H2,1-5H3
InChIKeyNDCUIRQSMFSOPB-UHFFFAOYSA-N
XLogP5.68
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate with MolForge

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Related Compounds

(2R)-3-methyl-N-[(4-methylphenyl)methyl]-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]butan-2-amine
CID 93116310
(2R)-N-[(4-fluorophenyl)methyl]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutan-2-amine
CID 93116782
2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylpropanamide
CID 42762771
2-methoxy-N-[(2R)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7296733
1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea
CID 3996330
N-[(1-benzylpyrrol-2-yl)methyl]-2-methyl-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 810278
N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 46128360
methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
CID 7287502
3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
CID 3992249
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-(3-methylbutan-2-yl)acetamide
CID 42763126
2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
CID 7261694
ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate
CID 7271549

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate (CID 42795112) is methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate is COC(=O)c1ccccc1CN(Cc1cccn1Cc1ccc(C)cc1)C(C)C(C)C.
What is the InChIKey of methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate?
The InChIKey is NDCUIRQSMFSOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-20(2)22(4)29(18-24-9-6-7-11-26(24)27(30)31-5)19-25-10-8-16-28(25)17-23-14-12-21(3)13-15-23/h6-16,20,22H,17-19H2,1-5H3.
What are the key properties of methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate?
methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate has a molecular weight of 418.58 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate is sourced from PubChem (CID 42795112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).