1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone

C27H30N6O2 — CID 57400700

IUPAC1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN(CCN2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)c2ccccn2)cc1
InChIInChI=1S/C27H30N6O2/c1-35-22-11-9-21(10-12-22)20-33(25-8-4-5-13-28-25)19-16-31-14-17-32(18-15-31)27(34)26-29-23-6-2-3-7-24(23)30-26/h2-13H,14-20H2,1H3,(H,29,30)
InChIKeyGREREVYRUNFCTM-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.43
Rot. Bonds8

About 1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone

1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone (PubChem CID 57400700) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone
PubChem CID57400700
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN(CCN2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)c2ccccn2)cc1
InChIInChI=1S/C27H30N6O2/c1-35-22-11-9-21(10-12-22)20-33(25-8-4-5-13-28-25)19-16-31-14-17-32(18-15-31)27(34)26-29-23-6-2-3-7-24(23)30-26/h2-13H,14-20H2,1H3,(H,29,30)
InChIKeyGREREVYRUNFCTM-UHFFFAOYSA-N
XLogP3.43
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone (CID 57400700) is 1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone is COc1ccc(CN(CCN2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)c2ccccn2)cc1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone?
The InChIKey is GREREVYRUNFCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-35-22-11-9-21(10-12-22)20-33(25-8-4-5-13-28-25)19-16-31-14-17-32(18-15-31)27(34)26-29-23-6-2-3-7-24(23)30-26/h2-13H,14-20H2,1H3,(H,29,30).
What are the key properties of 1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone?
1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone has a molecular weight of 470.58 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57400700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).