N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide

C22H30N2O — CID 4221110

IUPACN-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
SMILESCc1cccc(Cn2cccc2CN(C(=O)C2CC2)C(C)C(C)C)c1
InChIInChI=1S/C22H30N2O/c1-16(2)18(4)24(22(25)20-10-11-20)15-21-9-6-12-23(21)14-19-8-5-7-17(3)13-19/h5-9,12-13,16,18,20H,10-11,14-15H2,1-4H3
InChIKeyFRMLPPHRTXSKIP-UHFFFAOYSA-N
MW338.50 g/mol
LogP4.63
Rot. Bonds7

About N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide

N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 4221110) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
PubChem CID4221110
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC NameN-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
SMILESCc1cccc(Cn2cccc2CN(C(=O)C2CC2)C(C)C(C)C)c1
InChIInChI=1S/C22H30N2O/c1-16(2)18(4)24(22(25)20-10-11-20)15-21-9-6-12-23(21)14-19-8-5-7-17(3)13-19/h5-9,12-13,16,18,20H,10-11,14-15H2,1-4H3
InChIKeyFRMLPPHRTXSKIP-UHFFFAOYSA-N
XLogP4.63
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 5015659
2,2-dichloro-N-[(2R)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 98233144
3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 7495106
4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7301359
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]thiophene-2-carboxamide
CID 4204018
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide
CID 3914084
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 810447
2-methoxy-N-[(2R)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7296733
3-(3-ethylphenyl)-1-(3-methylbutan-2-yl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 5237011
3-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
CID 5214315
ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate
CID 7271549
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810182

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide (CID 4221110) is N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide is Cc1cccc(Cn2cccc2CN(C(=O)C2CC2)C(C)C(C)C)c1.
What is the InChIKey of N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide?
The InChIKey is FRMLPPHRTXSKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O/c1-16(2)18(4)24(22(25)20-10-11-20)15-21-9-6-12-23(21)14-19-8-5-7-17(3)13-19/h5-9,12-13,16,18,20H,10-11,14-15H2,1-4H3.
What are the key properties of N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide?
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide has a molecular weight of 338.50 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 4221110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).