7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide

C20H31N3O2 — CID 119810962

IUPAC7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide
SMILESNCCCCCCC(=O)NC1CCN(C(=O)CCc2ccccc2)C1
InChIInChI=1S/C20H31N3O2/c21-14-7-2-1-6-10-19(24)22-18-13-15-23(16-18)20(25)12-11-17-8-4-3-5-9-17/h3-5,8-9,18H,1-2,6-7,10-16,21H2,(H,22,24)
InChIKeyZEESRQZNDWWGOA-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.25
Rot. Bonds10

About 7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide

7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide (PubChem CID 119810962) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide.

Molecular Properties

Compound Name7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide
PubChem CID119810962
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide
SMILESNCCCCCCC(=O)NC1CCN(C(=O)CCc2ccccc2)C1
InChIInChI=1S/C20H31N3O2/c21-14-7-2-1-6-10-19(24)22-18-13-15-23(16-18)20(25)12-11-17-8-4-3-5-9-17/h3-5,8-9,18H,1-2,6-7,10-16,21H2,(H,22,24)
InChIKeyZEESRQZNDWWGOA-UHFFFAOYSA-N
XLogP2.25
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 119339216
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
7-amino-N-(1-phenylpyrrolidin-3-yl)heptanamide
CID 119861676
4-(7-aminoheptanoylamino)-N-phenylpiperidine-1-carboxamide
CID 119700221
2-(1,2-oxazol-3-yl)-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]acetamide
CID 71854795
N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-(1,3-thiazol-5-yl)acetamide
CID 136534273
ethyl 4-oxo-4-[[1-(3-phenylpropanoyl)piperidin-4-yl]amino]butanoate
CID 108566087
3-(7-aminoheptanoylamino)-N-ethylpyrrolidine-1-carboxamide
CID 119820641
N-[1-(3-chloropropanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 108561867
N-(5-aminopentyl)-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 154967018
7-amino-N-[1-(2-fluorobenzoyl)piperidin-4-yl]heptanamide
CID 119710944
3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 120551121

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide?
The IUPAC name of 7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide (CID 119810962) is 7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide.
What is the SMILES notation for 7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide?
The canonical SMILES for 7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide is NCCCCCCC(=O)NC1CCN(C(=O)CCc2ccccc2)C1.
What is the InChIKey of 7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide?
The InChIKey is ZEESRQZNDWWGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c21-14-7-2-1-6-10-19(24)22-18-13-15-23(16-18)20(25)12-11-17-8-4-3-5-9-17/h3-5,8-9,18H,1-2,6-7,10-16,21H2,(H,22,24).
What are the key properties of 7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide?
7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide has a molecular weight of 345.49 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide is sourced from PubChem (CID 119810962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).