1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol

C21H23N5O — CID 136723844

IUPAC1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H23N5O/c1-12-9-16-17(10-13(12)2)24-21(23-16)19-18(27)11-26(20(19)22)15-7-5-14(6-8-15)25(3)4/h5-10,22,27H,11H2,1-4H3,(H,23,24)/b22-20-
InChIKeyKEUZDDWEORSRLO-XDOYNYLZSA-N
MW361.45 g/mol
LogP4.01
Rot. Bonds3

About 1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol

1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol (PubChem CID 136723844) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
PubChem CID136723844
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H23N5O/c1-12-9-16-17(10-13(12)2)24-21(23-16)19-18(27)11-26(20(19)22)15-7-5-14(6-8-15)25(3)4/h5-10,22,27H,11H2,1-4H3,(H,23,24)/b22-20-
InChIKeyKEUZDDWEORSRLO-XDOYNYLZSA-N
XLogP4.01
TPSA79.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol (CID 136723844) is 1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is KEUZDDWEORSRLO-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H23N5O/c1-12-9-16-17(10-13(12)2)24-21(23-16)19-18(27)11-26(20(19)22)15-7-5-14(6-8-15)25(3)4/h5-10,22,27H,11H2,1-4H3,(H,23,24)/b22-20-.
What are the key properties of 1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 361.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136723844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).