6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide

C26H31N5O2 — CID 135156911

IUPAC6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
SMILESC#CCOc1ccc(CN[C@@H]2CCC[C@H](N(CC)C(=O)c3nc4ccc(N)cc4[nH]3)C2)cc1
InChIInChI=1S/C26H31N5O2/c1-3-14-33-22-11-8-18(9-12-22)17-28-20-6-5-7-21(16-20)31(4-2)26(32)25-29-23-13-10-19(27)15-24(23)30-25/h1,8-13,15,20-21,28H,4-7,14,16-17,27H2,2H3,(H,29,30)/t20-,21+/m1/s1
InChIKeyVDDPQHHPZZFTIS-RTWAWAEBSA-N
MW445.57 g/mol
LogP3.72
Rot. Bonds8

About 6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide

6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide (PubChem CID 135156911) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound Name6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
PubChem CID135156911
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
SMILESC#CCOc1ccc(CN[C@@H]2CCC[C@H](N(CC)C(=O)c3nc4ccc(N)cc4[nH]3)C2)cc1
InChIInChI=1S/C26H31N5O2/c1-3-14-33-22-11-8-18(9-12-22)17-28-20-6-5-7-21(16-20)31(4-2)26(32)25-29-23-13-10-19(27)15-24(23)30-25/h1,8-13,15,20-21,28H,4-7,14,16-17,27H2,2H3,(H,29,30)/t20-,21+/m1/s1
InChIKeyVDDPQHHPZZFTIS-RTWAWAEBSA-N
XLogP3.72
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of 6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide (CID 135156911) is 6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for 6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for 6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide is C#CCOc1ccc(CN[C@@H]2CCC[C@H](N(CC)C(=O)c3nc4ccc(N)cc4[nH]3)C2)cc1.
What is the InChIKey of 6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is VDDPQHHPZZFTIS-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-3-14-33-22-11-8-18(9-12-22)17-28-20-6-5-7-21(16-20)31(4-2)26(32)25-29-23-13-10-19(27)15-24(23)30-25/h1,8-13,15,20-21,28H,4-7,14,16-17,27H2,2H3,(H,29,30)/t20-,21+/m1/s1.
What are the key properties of 6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide?
6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 135156911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).