1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride

C26H40ClN — CID 23141843

IUPAC1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride
SMILESCC1(C)C=C(c2ccccc2C2CCCN(CC3CC3)CC2)CC(C)(C)C1.Cl
InChIInChI=1S/C26H39N.ClH/c1-25(2)16-22(17-26(3,4)19-25)24-10-6-5-9-23(24)21-8-7-14-27(15-13-21)18-20-11-12-20;/h5-6,9-10,16,20-21H,7-8,11-15,17-19H2,1-4H3;1H
InChIKeyMTXJUGRCUKITIO-UHFFFAOYSA-N
MW402.07 g/mol
LogP7.32
Rot. Bonds4

About 1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride

1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride (PubChem CID 23141843) has the molecular formula C26H40ClN and a molecular weight of 402.07 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride
PubChem CID23141843
Molecular FormulaC26H40ClN
Molecular Weight402.07 g/mol
Exact Mass401.28
IUPAC Name1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride
SMILESCC1(C)C=C(c2ccccc2C2CCCN(CC3CC3)CC2)CC(C)(C)C1.Cl
InChIInChI=1S/C26H39N.ClH/c1-25(2)16-22(17-26(3,4)19-25)24-10-6-5-9-23(24)21-8-7-14-27(15-13-21)18-20-11-12-20;/h5-6,9-10,16,20-21H,7-8,11-15,17-19H2,1-4H3;1H
InChIKeyMTXJUGRCUKITIO-UHFFFAOYSA-N
XLogP7.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.07
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride?
The IUPAC name of 1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride (CID 23141843) is 1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride is CC1(C)C=C(c2ccccc2C2CCCN(CC3CC3)CC2)CC(C)(C)C1.Cl.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride?
The InChIKey is MTXJUGRCUKITIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N.ClH/c1-25(2)16-22(17-26(3,4)19-25)24-10-6-5-9-23(24)21-8-7-14-27(15-13-21)18-20-11-12-20;/h5-6,9-10,16,20-21H,7-8,11-15,17-19H2,1-4H3;1H.
What are the key properties of 1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride?
1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride has a molecular weight of 402.07 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]azepane;hydrochloride is sourced from PubChem (CID 23141843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).