N-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide

C26H27ClN4O2 — CID 10298406

IUPACN-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide
SMILESCCN(CC)c1ccc(-c2nc3ccc(C(=O)Nc4cc(O)ccc4CCCl)cc3[nH]2)cc1
InChIInChI=1S/C26H27ClN4O2/c1-3-31(4-2)20-9-5-18(6-10-20)25-28-22-12-8-19(15-24(22)29-25)26(33)30-23-16-21(32)11-7-17(23)13-14-27/h5-12,15-16,32H,3-4,13-14H2,1-2H3,(H,28,29)(H,30,33)
InChIKeyHMXFUSSCZCSGLW-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.82
Rot. Bonds8

About N-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide

N-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 10298406) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is N-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID10298406
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC NameN-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide
SMILESCCN(CC)c1ccc(-c2nc3ccc(C(=O)Nc4cc(O)ccc4CCCl)cc3[nH]2)cc1
InChIInChI=1S/C26H27ClN4O2/c1-3-31(4-2)20-9-5-18(6-10-20)25-28-22-12-8-19(15-24(22)29-25)26(33)30-23-16-21(32)11-7-17(23)13-14-27/h5-12,15-16,32H,3-4,13-14H2,1-2H3,(H,28,29)(H,30,33)
InChIKeyHMXFUSSCZCSGLW-UHFFFAOYSA-N
XLogP5.82
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide (CID 10298406) is N-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide is CCN(CC)c1ccc(-c2nc3ccc(C(=O)Nc4cc(O)ccc4CCCl)cc3[nH]2)cc1.
What is the InChIKey of N-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is HMXFUSSCZCSGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-3-31(4-2)20-9-5-18(6-10-20)25-28-22-12-8-19(15-24(22)29-25)26(33)30-23-16-21(32)11-7-17(23)13-14-27/h5-12,15-16,32H,3-4,13-14H2,1-2H3,(H,28,29)(H,30,33).
What are the key properties of N-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide?
N-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 462.98 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethyl)-5-hydroxyphenyl]-2-[4-(diethylamino)phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 10298406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).