(2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine

C27H41ClN2O2 — CID 118363334

About (2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine

(2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine (PubChem CID 118363334) has the molecular formula C27H41ClN2O2 and a molecular weight of 461.09 g/mol. Its IUPAC name is (2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine.

Molecular Properties

• Compound Name: (2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine
• PubChem CID: 118363334
• Molecular Formula: C27H41ClN2O2
• Molecular Weight: 461.09 g/mol
• Exact Mass: 460.29
• IUPAC Name: (2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine
• SMILES: C=C(NC(=C)[C@@H](C)Cc1ccc(Cl)cc1)/C(=C\C)CC[C@H](CN)OC1(CC)CCOCC1
• InChI: InChI=1S/C27H41ClN2O2/c1-6-24(10-13-26(19-29)32-27(7-2)14-16-31-17-15-27)22(5)30-21(4)20(3)18-23-8-11-25(28)12-9-23/h6,8-9,11-12,20,26,30H,4-5,7,10,13-19,29H2,1-3H3/b24-6-/t20-,26+/m0/s1
• InChIKey: MPXXMSNXDBEDNC-UCSPTUCQSA-N
• XLogP: 6.17
• TPSA: 56.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.09
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine?

The IUPAC name of (2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine (CID 118363334) is (2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine.

What is the SMILES notation for (2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine?

The canonical SMILES for (2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine is C=C(NC(=C)[C@@H](C)Cc1ccc(Cl)cc1)/C(=C\C)CC[C@H](CN)OC1(CC)CCOCC1.

What is the InChIKey of (2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine?

The InChIKey is MPXXMSNXDBEDNC-UCSPTUCQSA-N. The full InChI is InChI=1S/C27H41ClN2O2/c1-6-24(10-13-26(19-29)32-27(7-2)14-16-31-17-15-27)22(5)30-21(4)20(3)18-23-8-11-25(28)12-9-23/h6,8-9,11-12,20,26,30H,4-5,7,10,13-19,29H2,1-3H3/b24-6-/t20-,26+/m0/s1.

What are the key properties of (2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine?

(2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine has a molecular weight of 461.09 g/mol, XLogP of 6.17, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine is sourced from PubChem (CID 118363334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).