N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide

C18H27N3O2 — CID 108951836

IUPACN-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
SMILESCC(C)CCNC(=O)CC(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C18H27N3O2/c1-14(2)9-10-19-17(22)13-18(23)20-15-5-7-16(8-6-15)21-11-3-4-12-21/h5-8,14H,3-4,9-13H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyAUMMETFMKQCOTJ-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.78
Rot. Bonds7

About N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide

N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide (PubChem CID 108951836) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
PubChem CID108951836
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
SMILESCC(C)CCNC(=O)CC(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C18H27N3O2/c1-14(2)9-10-19-17(22)13-18(23)20-15-5-7-16(8-6-15)21-11-3-4-12-21/h5-8,14H,3-4,9-13H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyAUMMETFMKQCOTJ-UHFFFAOYSA-N
XLogP2.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbutyl)-2-(4-pyrrolidin-1-ylanilino)acetamide
CID 60674409
1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109056231
2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 109005861
N'-(4-bromophenyl)-N-(3-methylbutyl)propanediamide
CID 108951809
N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113110756
N-(4-acetylphenyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108956184
N-(3-methylbutyl)-4-piperidin-1-ylaniline
CID 39349482
2-[acetyl(2-methylpropyl)amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 113158964
2-(butan-2-ylamino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 60661179
3-acetamido-N-[4-(azepan-1-yl)phenyl]propanamide
CID 17462050
1-N-(2-methylpropyl)-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108971320
3-[acetyl(2-methylpropyl)amino]-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 113116063

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide?
The IUPAC name of N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide (CID 108951836) is N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide.
What is the SMILES notation for N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide?
The canonical SMILES for N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide is CC(C)CCNC(=O)CC(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide?
The InChIKey is AUMMETFMKQCOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14(2)9-10-19-17(22)13-18(23)20-15-5-7-16(8-6-15)21-11-3-4-12-21/h5-8,14H,3-4,9-13H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide?
N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide has a molecular weight of 317.43 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide is sourced from PubChem (CID 108951836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).