1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane

C25H40N2 — CID 11257172

IUPAC1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane
SMILESC=C(C)[C@@H]1CC=C(CN2CCCN(CC3=CC[C@@H](C(=C)C)CC3)CC2)CC1
InChIInChI=1S/C25H40N2/c1-20(2)24-10-6-22(7-11-24)18-26-14-5-15-27(17-16-26)19-23-8-12-25(13-9-23)21(3)4/h6,8,24-25H,1,3,5,7,9-19H2,2,4H3/t24-,25-/m1/s1
InChIKeyCKFCAUIGZCWBRY-JWQCQUIFSA-N
MW368.61 g/mol
LogP5.60
Rot. Bonds6

About 1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane

1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane (PubChem CID 11257172) has the molecular formula C25H40N2 and a molecular weight of 368.61 g/mol. Its IUPAC name is 1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane
PubChem CID11257172
Molecular FormulaC25H40N2
Molecular Weight368.61 g/mol
Exact Mass368.32
IUPAC Name1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane
SMILESC=C(C)[C@@H]1CC=C(CN2CCCN(CC3=CC[C@@H](C(=C)C)CC3)CC2)CC1
InChIInChI=1S/C25H40N2/c1-20(2)24-10-6-22(7-11-24)18-26-14-5-15-27(17-16-26)19-23-8-12-25(13-9-23)21(3)4/h6,8,24-25H,1,3,5,7,9-19H2,2,4H3/t24-,25-/m1/s1
InChIKeyCKFCAUIGZCWBRY-JWQCQUIFSA-N
XLogP5.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.61
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane (CID 11257172) is 1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane is C=C(C)[C@@H]1CC=C(CN2CCCN(CC3=CC[C@@H](C(=C)C)CC3)CC2)CC1.
What is the InChIKey of 1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane?
The InChIKey is CKFCAUIGZCWBRY-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H40N2/c1-20(2)24-10-6-22(7-11-24)18-26-14-5-15-27(17-16-26)19-23-8-12-25(13-9-23)21(3)4/h6,8,24-25H,1,3,5,7,9-19H2,2,4H3/t24-,25-/m1/s1.
What are the key properties of 1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane?
1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane has a molecular weight of 368.61 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 11257172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).