4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide

C27H34N2O — CID 3453162

IUPAC4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1cccc(Cn2cccc2CN(C(=O)c2ccc(C(C)(C)C)cc2)C(C)C)c1
InChIInChI=1S/C27H34N2O/c1-20(2)29(26(30)23-12-14-24(15-13-23)27(4,5)6)19-25-11-8-16-28(25)18-22-10-7-9-21(3)17-22/h7-17,20H,18-19H2,1-6H3
InChIKeyNAVLOLLDGRYREC-UHFFFAOYSA-N
MW402.58 g/mol
LogP6.19
Rot. Bonds6

About 4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide

4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 3453162) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID3453162
Molecular FormulaC27H34N2O
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC Name4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1cccc(Cn2cccc2CN(C(=O)c2ccc(C(C)(C)C)cc2)C(C)C)c1
InChIInChI=1S/C27H34N2O/c1-20(2)29(26(30)23-12-14-24(15-13-23)27(4,5)6)19-25-11-8-16-28(25)18-22-10-7-9-21(3)17-22/h7-17,20H,18-19H2,1-6H3
InChIKeyNAVLOLLDGRYREC-UHFFFAOYSA-N
XLogP6.19
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dimethoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 4011356
3-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 3624301
4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7301359
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide
CID 42759810
ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate
CID 3297268
(3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide
CID 7499485
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 3610990
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 42776847
2,2-dimethyl-N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 5015659
4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 42762727
N-[(1-benzylpyrrol-2-yl)methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 3915866
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 4567945

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide (CID 3453162) is 4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide is Cc1cccc(Cn2cccc2CN(C(=O)c2ccc(C(C)(C)C)cc2)C(C)C)c1.
What is the InChIKey of 4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is NAVLOLLDGRYREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O/c1-20(2)29(26(30)23-12-14-24(15-13-23)27(4,5)6)19-25-11-8-16-28(25)18-22-10-7-9-21(3)17-22/h7-17,20H,18-19H2,1-6H3.
What are the key properties of 4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide?
4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 402.58 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 3453162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).