(3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

C21H37N3O — CID 10154739

IUPAC(3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESCCCC1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@H]43)CC2)CC1
InChIInChI=1S/C21H37N3O/c1-2-5-16-8-10-17(11-9-16)23-14-12-18(13-15-23)24-20-7-4-3-6-19(20)22-21(24)25/h16-20H,2-15H2,1H3,(H,22,25)/t16?,17?,19-,20-/m1/s1
InChIKeyDNNKEQQXHHYJON-OTGCGEFBSA-N
MW347.55 g/mol
LogP4.15
Rot. Bonds4

About (3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

(3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (PubChem CID 10154739) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is (3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name(3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
PubChem CID10154739
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC Name(3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESCCCC1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@H]43)CC2)CC1
InChIInChI=1S/C21H37N3O/c1-2-5-16-8-10-17(11-9-16)23-14-12-18(13-15-23)24-20-7-4-3-6-19(20)22-21(24)25/h16-20H,2-15H2,1H3,(H,22,25)/t16?,17?,19-,20-/m1/s1
InChIKeyDNNKEQQXHHYJON-OTGCGEFBSA-N
XLogP4.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The IUPAC name of (3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (CID 10154739) is (3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.
What is the SMILES notation for (3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The canonical SMILES for (3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is CCCC1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@H]43)CC2)CC1.
What is the InChIKey of (3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The InChIKey is DNNKEQQXHHYJON-OTGCGEFBSA-N. The full InChI is InChI=1S/C21H37N3O/c1-2-5-16-8-10-17(11-9-16)23-14-12-18(13-15-23)24-20-7-4-3-6-19(20)22-21(24)25/h16-20H,2-15H2,1H3,(H,22,25)/t16?,17?,19-,20-/m1/s1.
What are the key properties of (3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
(3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one has a molecular weight of 347.55 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3-[1-(4-propylcyclohexyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 10154739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).