5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide

C27H34N4O3 — CID 170695582

IUPAC5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)[nH]c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H34N4O3/c1-6-30(7-2)17-16-28-26(32)22-18-23(19-12-14-20(15-13-19)27(3,4)5)29-25(22)21-10-8-9-11-24(21)31(33)34/h8-15,18,29H,6-7,16-17H2,1-5H3,(H,28,32)
InChIKeyVRJFSAREVFVBJS-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.63
Rot. Bonds9

About 5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide

5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide (PubChem CID 170695582) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide
PubChem CID170695582
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)[nH]c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H34N4O3/c1-6-30(7-2)17-16-28-26(32)22-18-23(19-12-14-20(15-13-19)27(3,4)5)29-25(22)21-10-8-9-11-24(21)31(33)34/h8-15,18,29H,6-7,16-17H2,1-5H3,(H,28,32)
InChIKeyVRJFSAREVFVBJS-UHFFFAOYSA-N
XLogP5.63
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate
CID 170695588
N-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 170695670
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide
CID 170695715
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 170695509
N-[3-(diethylamino)propyl]-2-nitrobenzamide
CID 3286089
N-[2-(diethylamino)ethyl]-5-hydroxy-2-nitrobenzamide
CID 102740736
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344
[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 170695533
N-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-2-phenyl-1H-pyrrole-3-carboxamide
CID 170695699
N-[2-(diethylamino)ethyl]-2-methyl-5-(2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide
CID 91067817
N-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 69174982

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide (CID 170695582) is 5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)[nH]c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is VRJFSAREVFVBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-6-30(7-2)17-16-28-26(32)22-18-23(19-12-14-20(15-13-19)27(3,4)5)29-25(22)21-10-8-9-11-24(21)31(33)34/h8-15,18,29H,6-7,16-17H2,1-5H3,(H,28,32).
What are the key properties of 5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide?
5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 170695582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).