(4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane

C18H36N2 — CID 134603092

IUPAC(4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane
SMILESC[C@@H]1CCN(CCC2CCCN(C)C[C@@H]2C)CC[C@@H]1C
InChIInChI=1S/C18H36N2/c1-15-7-11-20(12-8-16(15)2)13-9-18-6-5-10-19(4)14-17(18)3/h15-18H,5-14H2,1-4H3/t15-,16+,17-,18?/m0/s1
InChIKeyAKSGTJIQFVUPFV-KTGAGVNESA-N
MW280.50 g/mol
LogP3.72
Rot. Bonds3

About (4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane

(4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane (PubChem CID 134603092) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is (4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane.

Molecular Properties

Compound Name(4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane
PubChem CID134603092
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name(4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane
SMILESC[C@@H]1CCN(CCC2CCCN(C)C[C@@H]2C)CC[C@@H]1C
InChIInChI=1S/C18H36N2/c1-15-7-11-20(12-8-16(15)2)13-9-18-6-5-10-19(4)14-17(18)3/h15-18H,5-14H2,1-4H3/t15-,16+,17-,18?/m0/s1
InChIKeyAKSGTJIQFVUPFV-KTGAGVNESA-N
XLogP3.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane?
The IUPAC name of (4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane (CID 134603092) is (4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane.
What is the SMILES notation for (4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane?
The canonical SMILES for (4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane is C[C@@H]1CCN(CCC2CCCN(C)C[C@@H]2C)CC[C@@H]1C.
What is the InChIKey of (4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane?
The InChIKey is AKSGTJIQFVUPFV-KTGAGVNESA-N. The full InChI is InChI=1S/C18H36N2/c1-15-7-11-20(12-8-16(15)2)13-9-18-6-5-10-19(4)14-17(18)3/h15-18H,5-14H2,1-4H3/t15-,16+,17-,18?/m0/s1.
What are the key properties of (4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane?
(4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane has a molecular weight of 280.50 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane is sourced from PubChem (CID 134603092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).