(3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

C25H33N3O — CID 10178563

IUPAC(3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCCN1C(=O)N(C2CCN(Cc3ccc4ccccc4c3)CC2)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C25H33N3O/c1-2-27-23-9-5-6-10-24(23)28(25(27)29)22-13-15-26(16-14-22)18-19-11-12-20-7-3-4-8-21(20)17-19/h3-4,7-8,11-12,17,22-24H,2,5-6,9-10,13-16,18H2,1H3/t23-,24-/m1/s1
InChIKeyFTHQWELHZNAQSQ-DNQXCXABSA-N
MW391.56 g/mol
LogP4.87
Rot. Bonds4

About (3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

(3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (PubChem CID 10178563) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is (3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.

Molecular Properties

Compound Name(3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
PubChem CID10178563
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name(3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCCN1C(=O)N(C2CCN(Cc3ccc4ccccc4c3)CC2)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C25H33N3O/c1-2-27-23-9-5-6-10-24(23)28(25(27)29)22-13-15-26(16-14-22)18-19-11-12-20-7-3-4-8-21(20)17-19/h3-4,7-8,11-12,17,22-24H,2,5-6,9-10,13-16,18H2,1H3/t23-,24-/m1/s1
InChIKeyFTHQWELHZNAQSQ-DNQXCXABSA-N
XLogP4.87
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The IUPAC name of (3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (CID 10178563) is (3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.
What is the SMILES notation for (3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The canonical SMILES for (3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is CCN1C(=O)N(C2CCN(Cc3ccc4ccccc4c3)CC2)[C@@H]2CCCC[C@H]21.
What is the InChIKey of (3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The InChIKey is FTHQWELHZNAQSQ-DNQXCXABSA-N. The full InChI is InChI=1S/C25H33N3O/c1-2-27-23-9-5-6-10-24(23)28(25(27)29)22-13-15-26(16-14-22)18-19-11-12-20-7-3-4-8-21(20)17-19/h3-4,7-8,11-12,17,22-24H,2,5-6,9-10,13-16,18H2,1H3/t23-,24-/m1/s1.
What are the key properties of (3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
(3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one has a molecular weight of 391.56 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is sourced from PubChem (CID 10178563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).