N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide

C21H27N3O — CID 109020180

IUPACN-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
SMILESCC(NC(=O)CCNc1ccc(N2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C21H27N3O/c1-17(18-7-3-2-4-8-18)23-21(25)13-14-22-19-9-11-20(12-10-19)24-15-5-6-16-24/h2-4,7-12,17,22H,5-6,13-16H2,1H3,(H,23,25)
InChIKeyYLRBOJOXPURXNC-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.97
Rot. Bonds7

About N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide

N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide (PubChem CID 109020180) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
PubChem CID109020180
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
SMILESCC(NC(=O)CCNc1ccc(N2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C21H27N3O/c1-17(18-7-3-2-4-8-18)23-21(25)13-14-22-19-9-11-20(12-10-19)24-15-5-6-16-24/h2-4,7-12,17,22H,5-6,13-16H2,1H3,(H,23,25)
InChIKeyYLRBOJOXPURXNC-UHFFFAOYSA-N
XLogP3.97
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]-N-[(1S)-1-phenylethyl]propanamide
CID 92680309
N-phenyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109033848
N-phenyl-3-(4-piperidin-1-ylanilino)propanamide
CID 109033849
3-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpropanamide
CID 109011692
3-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041751
N-(4-piperidin-1-ylphenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109041781
N'-(1-phenylethyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide
CID 16891599
2-(N-acetyl-4-piperidin-1-ylanilino)-N-(1-phenylethyl)acetamide
CID 113177113
N-(2-chlorophenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109037829
N-butan-2-yl-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109013029
3-(4-piperidin-1-ylanilino)-N-(4-propan-2-yloxyphenyl)propanamide
CID 109040218
N-(2,6-dichlorophenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109041798

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide?
The IUPAC name of N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide (CID 109020180) is N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide.
What is the SMILES notation for N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide?
The canonical SMILES for N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide is CC(NC(=O)CCNc1ccc(N2CCCC2)cc1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide?
The InChIKey is YLRBOJOXPURXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-17(18-7-3-2-4-8-18)23-21(25)13-14-22-19-9-11-20(12-10-19)24-15-5-6-16-24/h2-4,7-12,17,22H,5-6,13-16H2,1H3,(H,23,25).
What are the key properties of N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide?
N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide has a molecular weight of 337.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide is sourced from PubChem (CID 109020180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).