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

C18H23N3O3 — CID 3770688

IUPACN-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide
SMILESCOc1cccc(C(=O)c2c[nH]c(C(=O)NCCCN(C)C)c2)c1
InChIInChI=1S/C18H23N3O3/c1-21(2)9-5-8-19-18(23)16-11-14(12-20-16)17(22)13-6-4-7-15(10-13)24-3/h4,6-7,10-12,20H,5,8-9H2,1-3H3,(H,19,23)
InChIKeyXLNPSZYGIZAMCR-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.94
Rot. Bonds8

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

N-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide (PubChem CID 3770688) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide
PubChem CID3770688
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide
SMILESCOc1cccc(C(=O)c2c[nH]c(C(=O)NCCCN(C)C)c2)c1
InChIInChI=1S/C18H23N3O3/c1-21(2)9-5-8-19-18(23)16-11-14(12-20-16)17(22)13-6-4-7-15(10-13)24-3/h4,6-7,10-12,20H,5,8-9H2,1-3H3,(H,19,23)
InChIKeyXLNPSZYGIZAMCR-UHFFFAOYSA-N
XLogP1.94
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide (CID 3770688) is N-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide is COc1cccc(C(=O)c2c[nH]c(C(=O)NCCCN(C)C)c2)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
The InChIKey is XLNPSZYGIZAMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-21(2)9-5-8-19-18(23)16-11-14(12-20-16)17(22)13-6-4-7-15(10-13)24-3/h4,6-7,10-12,20H,5,8-9H2,1-3H3,(H,19,23).
What are the key properties of N-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
N-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3770688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).