N-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide

C18H23N3O2 — CID 3553672

IUPACN-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1
InChIInChI=1S/C18H23N3O2/c1-21(2)10-6-9-19-18(23)16-12-15(13-20-16)17(22)11-14-7-4-3-5-8-14/h3-5,7-8,12-13,20H,6,9-11H2,1-2H3,(H,19,23)
InChIKeyPLBKNAQZRUJWOV-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.12
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide

N-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide (PubChem CID 3553672) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide
PubChem CID3553672
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1
InChIInChI=1S/C18H23N3O2/c1-21(2)10-6-9-19-18(23)16-12-15(13-20-16)17(22)11-14-7-4-3-5-8-14/h3-5,7-8,12-13,20H,6,9-11H2,1-2H3,(H,19,23)
InChIKeyPLBKNAQZRUJWOV-UHFFFAOYSA-N
XLogP2.12
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide (CID 3553672) is N-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide?
The InChIKey is PLBKNAQZRUJWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-21(2)10-6-9-19-18(23)16-12-15(13-20-16)17(22)11-14-7-4-3-5-8-14/h3-5,7-8,12-13,20H,6,9-11H2,1-2H3,(H,19,23).
What are the key properties of N-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide?
N-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3553672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).