4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide

C26H29N5O2 — CID 170110753

IUPAC4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide
SMILESC#CCOc1cccc(CNC2=CCCC(N(CC)C(=O)c3nc4c(N)cccc4[nH]3)C2)c1
InChIInChI=1S/C26H29N5O2/c1-3-14-33-21-11-5-8-18(15-21)17-28-19-9-6-10-20(16-19)31(4-2)26(32)25-29-23-13-7-12-22(27)24(23)30-25/h1,5,7-9,11-13,15,20,28H,4,6,10,14,16-17,27H2,2H3,(H,29,30)
InChIKeyVCSCZYJTOGPXCR-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.85
Rot. Bonds8

About 4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide

4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 170110753) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide
PubChem CID170110753
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide
SMILESC#CCOc1cccc(CNC2=CCCC(N(CC)C(=O)c3nc4c(N)cccc4[nH]3)C2)c1
InChIInChI=1S/C26H29N5O2/c1-3-14-33-21-11-5-8-18(15-21)17-28-19-9-6-10-20(16-19)31(4-2)26(32)25-29-23-13-7-12-22(27)24(23)30-25/h1,5,7-9,11-13,15,20,28H,4,6,10,14,16-17,27H2,2H3,(H,29,30)
InChIKeyVCSCZYJTOGPXCR-UHFFFAOYSA-N
XLogP3.85
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.85
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 4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of 4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide (CID 170110753) is 4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for 4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for 4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide is C#CCOc1cccc(CNC2=CCCC(N(CC)C(=O)c3nc4c(N)cccc4[nH]3)C2)c1.
What is the InChIKey of 4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide?
The InChIKey is VCSCZYJTOGPXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-3-14-33-21-11-5-8-18(15-21)17-28-19-9-6-10-20(16-19)31(4-2)26(32)25-29-23-13-7-12-22(27)24(23)30-25/h1,5,7-9,11-13,15,20,28H,4,6,10,14,16-17,27H2,2H3,(H,29,30).
What are the key properties of 4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide?
4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 170110753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).