2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide

C32H62FN7O2 — CID 163783670

IUPAC2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide
SMILESCCCC(CC/C(F)=C\NC(CCC)C(C(=O)NC1CNCCC1N1CCN(C2COC2)CC1)C(N)N)C(CC)CC
InChIInChI=1S/C32H62FN7O2/c1-5-9-24(23(7-3)8-4)11-12-25(33)19-37-27(10-6-2)30(31(34)35)32(41)38-28-20-36-14-13-29(28)40-17-15-39(16-18-40)26-21-42-22-26/h19,23-24,26-31,36-37H,5-18,20-22,34-35H2,1-4H3,(H,38,41)/b25-19+
InChIKeyMQSZQKUADBVRPC-NCELDCMTSA-N
MW595.89 g/mol
LogP2.91
Rot. Bonds18

About 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide

2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide (PubChem CID 163783670) has the molecular formula C32H62FN7O2 and a molecular weight of 595.89 g/mol. Its IUPAC name is 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide.

Molecular Properties

Compound Name2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide
PubChem CID163783670
Molecular FormulaC32H62FN7O2
Molecular Weight595.89 g/mol
Exact Mass595.49
IUPAC Name2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide
SMILESCCCC(CC/C(F)=C\NC(CCC)C(C(=O)NC1CNCCC1N1CCN(C2COC2)CC1)C(N)N)C(CC)CC
InChIInChI=1S/C32H62FN7O2/c1-5-9-24(23(7-3)8-4)11-12-25(33)19-37-27(10-6-2)30(31(34)35)32(41)38-28-20-36-14-13-29(28)40-17-15-39(16-18-40)26-21-42-22-26/h19,23-24,26-31,36-37H,5-18,20-22,34-35H2,1-4H3,(H,38,41)/b25-19+
InChIKeyMQSZQKUADBVRPC-NCELDCMTSA-N
XLogP2.91
TPSA120.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.89
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide?
The IUPAC name of 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide (CID 163783670) is 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide.
What is the SMILES notation for 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide?
The canonical SMILES for 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide is CCCC(CC/C(F)=C\NC(CCC)C(C(=O)NC1CNCCC1N1CCN(C2COC2)CC1)C(N)N)C(CC)CC.
What is the InChIKey of 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide?
The InChIKey is MQSZQKUADBVRPC-NCELDCMTSA-N. The full InChI is InChI=1S/C32H62FN7O2/c1-5-9-24(23(7-3)8-4)11-12-25(33)19-37-27(10-6-2)30(31(34)35)32(41)38-28-20-36-14-13-29(28)40-17-15-39(16-18-40)26-21-42-22-26/h19,23-24,26-31,36-37H,5-18,20-22,34-35H2,1-4H3,(H,38,41)/b25-19+.
What are the key properties of 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide?
2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide has a molecular weight of 595.89 g/mol, XLogP of 2.91, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide is sourced from PubChem (CID 163783670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).